Phosphorodithioic Acid, S-[2-(ethylsulfonyl)ethy

Ethanethiol, 2-(ethylsulfonyl)-, S-ester with O,O-dimethyl phosphorodithioate
Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester
Thiometon sulfone

Property	Value
InChI2D key string chemrof:inchi2d_key_string	GAXMYYJSILFZLT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C6H15O4PS3/c1-4-14(7,8)6-5-13-11(12,9-2)10-3/h4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name	Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester
Molecular formula chemrof:molecular_formula	C6H15O4PS3
Molecular mass chemrof:molecular_mass	278.357
Monoisotopic mass chemrof:monoisotopic_mass	277.987009
SMILES string chemrof:smiles_string	CCS(=O)(=O)CCSP(=S)(OC)OC

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=20301-63-7	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID20174191	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/88482	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q83044256	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
0abd13d4-2fa7-449e-9821-203604a10d55	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
8fee2bf7-2e9e-4921-b7b6-c6530fad2db7	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
ef92806e-6125-414b-a077-86205a374e71	Environmental → Air → Indoor	EF 3.1	kg	2
6c171674-ffa4-4a02-9abd-2215ff637891	Environmental → Air → Long-term	EF 3.1	kg	0
ea949d2e-2400-483b-8248-4c193721bd69	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
d0a50f6f-8e44-45dd-ae80-23c59ca0a7dd	Environmental → Air → Unknown	EF 3.1	kg	2
5a5e4a36-f2a7-455a-94d6-a502ddb4bc9e	Environmental → Ground → Agricultural	EF 3.1	kg	2
6b39ab3d-e710-4bbf-b13d-ee65326d45ee	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
01f7ade9-f0b8-444b-bbea-c69d6a7696e7	Environmental → Ground → Unknown	EF 3.1	kg	2
e0c81997-a4f2-40ec-98bf-f2a33ff4ab92	Environmental → Water → Long-term	EF 3.1	kg	0
ea2ea086-539b-489c-9e03-7b4c4b7dacd6	Environmental → Water → Ocean	EF 3.1	kg	2
300f7bd4-222f-4605-86a5-098271091290	Environmental → Water → Surface water	EF 3.1	kg	2
4e4a4f3c-84cf-4858-8a36-ce0ec91eee0f	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (58 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-c911165518f5952a",
  "prefLabel": [
    {
      "@value": "Phosphorodithioic Acid, S-[2-(ethylsulfonyl)ethy",
      "@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": "Ethanethiol, 2-(ethylsulfonyl)-, S-ester with O,O-dimethyl phosphorodithioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20301-63-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=20301-63-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20301-63-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=20301-63-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Thiometon sulfone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20301-63-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=20301-63-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H15O4PS3"
      ],
      "attested_by": {
        "C6H15O4PS3": [
          "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:88482"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GAXMYYJSILFZLT-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "GAXMYYJSILFZLT-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:88482"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCS(=O)(=O)CCSP(=S)(OC)OC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        }
      ],
      "attested_by": {
        "CCS(=O)(=O)CCSP(=S)(OC)OC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H15O4PS3/c1-4-14(7,8)6-5-13-11(12,9-2)10-3/h4-6H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H15O4PS3/c1-4-14(7,8)6-5-13-11(12,9-2)10-3/h4-6H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester"
        ]
      },
      "attested_by": {
        "Phosphorodithioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        278.357
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        }
      ],
      "attested_by": {
        "278.357": [
          "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": [
        277.987009
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)CCSP(=S)(OC)OC"
          ]
        }
      ],
      "attested_by": {
        "277.987009": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=20301-63-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:88482;CAS:20301-63-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20301-63-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID20174191",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:88482;CAS:20301-63-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20301-63-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/88482",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:88482;CAS:20301-63-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[20301-63-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83044256",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:88482;CAS:20301-63-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20301-63-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01f7ade9-f0b8-444b-bbea-c69d6a7696e7",
    "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": [
        "20301-63-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=20301-63-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=20301-63-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Phosphorodithioic Acid, S-[2-(ethylsulfonyl)ethy

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard