Brightway Flows 1.0
GitHub

Thioanisole

fo-62ee4e8d6b5716ad

Identity

Type
Neutral molecule
CAS
100-68-5
EC
202-878-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Thioanisole

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HNKJADCVZUBCPG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
IUPAC name chemrof:IUPAC_name Thioanisole
Molecular formula chemrof:molecular_formula C7H8S
Molecular mass chemrof:molecular_mass 124.208
Monoisotopic mass chemrof:monoisotopic_mass 124.03467, 124.034671
SMILES string chemrof:smiles_string CSc1ccccc1

Known URLs

23

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=100-68-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134281 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.617 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8059217 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=57916 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL192899 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/methyl-phenyl-sulfide enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BB4K737YF4 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034448 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.592K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46551 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-14757 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:16R enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7520 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/11121113 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21168267 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21261073 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23053095 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24092008 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25682227 enrich_references.chebi_xrefs
reaxys reaxys:1904179 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q9087778 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Thioanisole enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
812db869-7ea6-4e71-924b-00154013d9c6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0ab0d656-ddd3-4391-90ec-4959067d595e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b668e7ce-dd98-40b4-960a-d914cf042316 Environmental → Air → Indoor EF 3.1 kg 2
aa65e252-5fb4-45c8-b78d-8f0db9720b4e Environmental → Air → Long-term EF 3.1 kg 0
f953f983-3825-4041-902d-5026f1d733f6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
532754a6-32b5-4bd2-9437-934641191725 Environmental → Air → Unknown EF 3.1 kg 2
77846cc7-bdd8-4251-acce-dc559ff6a262 Environmental → Ground → Agricultural EF 3.1 kg 2
eb0d71c2-2aea-4a89-b3b3-828225f7b621 Environmental → Ground → Non-agricultural EF 3.1 kg 2
447f35dc-e7fc-41f6-93e1-71d207ef0568 Environmental → Ground → Unknown EF 3.1 kg 2
9aaa5fc2-9c99-444c-8266-5a19386614c8 Environmental → Water → Long-term EF 3.1 kg 0
84f2d0a8-30af-4bc3-818e-a35c298b753b Environmental → Water → Ocean EF 3.1 kg 2
c01ffade-81fc-4c84-a304-d5f2906f2652 Environmental → Water → Surface water EF 3.1 kg 2
6d380eb3-0ea4-470a-a102-bd45680826ec Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-62ee4e8d6b5716ad",
  "prefLabel": [
    {
      "@value": "Thioanisole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(1-thiaethyl)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(methylsulfanyl)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(methylthio)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-phenyl-1-thiaethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Anisole, thio-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Benzene, (methylthio)-",
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      }
    },
    {
      "@value": "Methyl phenyl sulfane",
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    },
    {
      "@value": "methyl phenyl sulfide",
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      }
    },
    {
      "@value": "Methyl Phenyl Sulphide",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    {
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    },
    {
      "@value": "Methylphenyl thioether",
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    {
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    {
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    },
    {
      "@value": "Phenyl methyl thioether",
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    },
    {
      "@value": "phenylthiomethane",
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    },
    {
      "@value": "Sulfide, methyl phenyl",
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    },
    {
      "@value": "Thioanisol",
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  "properties": {
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