Di-tert-butyl Sulphide

2,2,4,4-Tetramethyl-3-thiapentane
2,2′-Thiobis[2-methylpropane]
2-(tert-Butylsulfanyl)-2-methylpropane
2-tert-Butylsulfanyl-2-methylpropane
Bis(1,1-dimethylethyl) sulfide
Bis(tert-butyl) sulfide
Di-tert-butyl sulfide
Propane, 2,2′-thiobis[2-methyl-
tert-Butyl sulfide

Property	Value
InChI2D key string chemrof:inchi2d_key_string	LNMBCRKRCIMQLW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3
IUPAC name chemrof:IUPAC_name	Di-tert-butyl Sulphide
Molecular formula chemrof:molecular_formula	C8H18S
Molecular mass chemrof:molecular_mass	146.299
Monoisotopic mass chemrof:monoisotopic_mass	146.112922
SMILES string chemrof:smiles_string	CC(C)(C)SC(C)(C)C

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=107-47-1	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.003.177	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID5021887	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4549	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U27L6HX2MW	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J114.114G	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/7872	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q63409482	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
d468121f-4001-456b-a3f2-29c7388cd532	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
b9233987-3489-4cff-a7fb-b0352944185a	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
0bef6727-fe2a-4ef0-9969-51946746799c	Environmental → Air → Indoor	EF 3.1	kg	2
18a76c66-b6fd-43da-88ca-7d8c02090ad2	Environmental → Air → Long-term	EF 3.1	kg	0
6ae46ebb-8eaa-46d6-a682-9cc0081fde06	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
e1782b0c-d325-481b-a4bf-079d82fed502	Environmental → Air → Unknown	EF 3.1	kg	2
15eba3cc-bbfc-490b-b8e0-11d6cf51d880	Environmental → Ground → Agricultural	EF 3.1	kg	2
69934e46-3318-483d-935d-fe7656cc9395	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
d37557a4-e077-4736-b1c7-9594187de625	Environmental → Ground → Unknown	EF 3.1	kg	2
c6a81c8d-9b4e-4f04-8fd7-04d80402535f	Environmental → Water → Long-term	EF 3.1	kg	0
a6a84b46-cd0c-4b79-a77d-9d98a523c2e8	Environmental → Water → Ocean	EF 3.1	kg	2
26098664-16af-4164-a93c-d2e2b0f46c75	Environmental → Water → Surface water	EF 3.1	kg	2
6599971b-773e-4764-9d19-38a22809c69f	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-dd912831bd18aa44",
  "prefLabel": [
    {
      "@value": "Di-tert-butyl Sulphide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2,4,4-Tetramethyl-3-thiapentane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2′-Thiobis[2-methylpropane]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(tert-Butylsulfanyl)-2-methylpropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-tert-Butylsulfanyl-2-methylpropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bis(1,1-dimethylethyl) sulfide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bis(tert-butyl) sulfide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Di-tert-butyl sulfide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propane, 2,2′-thiobis[2-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "tert-Butyl sulfide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-47-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H18S"
      ],
      "attested_by": {
        "C8H18S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:7872"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LNMBCRKRCIMQLW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LNMBCRKRCIMQLW-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:7872"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C)SC(C)(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Di-tert-butyl Sulphide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(C)SC(C)(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Di-tert-butyl Sulphide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Di-tert-butyl Sulphide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Di-tert-butyl Sulphide"
        ]
      },
      "attested_by": {
        "Di-tert-butyl Sulphide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        146.299
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "146.299": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        146.112922
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)SC(C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "146.112922": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J114.114G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-47-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.003.177",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-47-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=107-47-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-47-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID5021887",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-47-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4549",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-47-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U27L6HX2MW",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-47-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7872",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[107-47-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q63409482",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7872;CAS:107-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-47-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0bef6727-fe2a-4ef0-9969-51946746799c",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "107-47-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=107-47-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "203-493-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-493-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Di-tert-butyl Sulphide

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard