Brightway Flows 1.0
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5-methylbenzo[b]thiophene

fo-5f61b7c837db54ff

Identity

Type
Neutral molecule
CAS
14315-14-1
EC
238-256-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 5-methylbenzo[b]thiophene

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DOHZWDWNQFZIKH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3
IUPAC name chemrof:IUPAC_name 5-methylbenzo[b]thiophene
Molecular formula chemrof:molecular_formula C9H8S
Molecular mass chemrof:molecular_mass 148.23
Monoisotopic mass chemrof:monoisotopic_mass 148.034671
SMILES string chemrof:smiles_string Cc1ccc2sccc2c1

Known URLs

7

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=14315-14-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.034.763 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3074523 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL235508 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J130.652I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/84346 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72491145 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b4a7cc5e-80a8-4a69-8353-3f7e211fcd0d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2aea33a4-dd2a-47c5-9baa-44af55439ca2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e622d75a-2588-486a-87fb-b8bc8f3059ef Environmental → Air → Indoor EF 3.1 kg 2
cf32be17-abcc-44a1-a7b4-dab4842f4e54 Environmental → Air → Long-term EF 3.1 kg 0
53de2cbb-c701-48e0-b3a5-a3aed32057a2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
75cad155-8f65-4dac-b027-a88199d8d4de Environmental → Air → Unknown EF 3.1 kg 2
6a21144d-6c94-434b-b598-a0dee29cd4bc Environmental → Ground → Agricultural EF 3.1 kg 2
06134b5a-5f73-4e72-8784-6bcf744fde48 Environmental → Ground → Non-agricultural EF 3.1 kg 2
48fa62a7-ef1a-4aa7-bfe6-75b7012815d3 Environmental → Ground → Unknown EF 3.1 kg 2
1f54631c-f635-49b9-b866-487f753f940b Environmental → Water → Long-term EF 3.1 kg 0
de58bc47-2fc0-414a-a3c2-247b12c51099 Environmental → Water → Ocean EF 3.1 kg 2
0ca3e3c8-55cb-4224-b474-377a0de2e129 Environmental → Water → Surface water EF 3.1 kg 2
c7db5dfb-695d-4dbd-96c4-d8e68e445136 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5f61b7c837db54ff",
  "prefLabel": [
    {
      "@value": "5-methylbenzo[b]thiophene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "5-Methyl-1-benzothiophene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:14315-14-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14315-14-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Methylbenzothiophene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:14315-14-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14315-14-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzo[b]thiophene, 5-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=14315-14-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H8S"
      ],
      "attested_by": {
        "C9H8S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "DOHZWDWNQFZIKH-UHFFFAOYSA-N"
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      "rdfs:label": "InChIKey",
      "provenance": [
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "provenance": [
        {
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            "5-methylbenzo[b]thiophene"
          ]
        },
        {
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            "Cc1ccc2sccc2c1"
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      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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        "InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3"
      ],
      "provenance": [
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        },
        {
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      "provenance": {
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      },
      "attested_by": {
        "5-methylbenzo[b]thiophene": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        148.23
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "148.23": [
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        ]
      },
      "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": [
        148.034671
      ],
      "provenance": [
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          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cc1ccc2sccc2c1"
          ]
        }
      ],
      "attested_by": {
        "148.034671": [
          "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=J130.652I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[14315-14-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.034.763",
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    {
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    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[14315-14-1]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "06134b5a-5f73-4e72-8784-6bcf744fde48",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "14315-14-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=14315-14-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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