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2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine

fo-7f54c22981d5b0db

Identity

Type
Neutral molecule
CAS
256473-05-9
EC
696-441-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FGENXPNYGNZCEB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12F3NOS/c1-7(2)16-9-8(4-3-5-14-9)15-6-10(11,12)13/h3-5,7H,6H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine
Molecular formula chemrof:molecular_formula C10H12F3NOS
Molecular mass chemrof:molecular_mass 251.273
Monoisotopic mass chemrof:monoisotopic_mass 251.05917
SMILES string chemrof:smiles_string CC(C)Sc1ncccc1OCC(F)(F)F

Known URLs

3

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=256473-05-9 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12992128 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126673761 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9910b12b-f015-4a87-a0a8-ebdad8b7d1b7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6f994840-71ff-400a-90d3-8774a61466ee Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a46b8c5c-91ea-47af-b37b-1573e53e574c Environmental → Air → Indoor EF 3.1 kg 2
a05b11e3-1c0f-4dc6-9965-226ccc3e1418 Environmental → Air → Long-term EF 3.1 kg 0
5923b775-a865-457c-ab16-3e17b7deebf0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
619a8f7a-4e12-4604-b046-46eac50122c5 Environmental → Air → Unknown EF 3.1 kg 2
c6a6fa5f-1633-4f87-a299-66c56394a906 Environmental → Ground → Agricultural EF 3.1 kg 2
34f98d96-0d6d-416f-93ef-4dd61bfd455d Environmental → Ground → Non-agricultural EF 3.1 kg 2
ade041a7-c420-4c11-934a-12709cbc7de4 Environmental → Ground → Unknown EF 3.1 kg 2
b429807d-fe12-49ef-ad2f-20db94961872 Environmental → Water → Long-term EF 3.1 kg 0
083eb5c1-e05b-453c-a922-a8ea1b449263 Environmental → Water → Ocean EF 3.1 kg 2
caa4dbfe-d41f-4155-80a1-b45e9d510f17 Environmental → Water → Surface water EF 3.1 kg 2
4971127a-de6f-4d42-862c-62184d615700 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7f54c22981d5b0db",
  "prefLabel": [
    {
      "@value": "2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-[(1-Methylethyl)thio]-3-(2,2,2-trifluoroethoxy)pyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyridine, 2-[(1-methylethyl)thio]-3-(2,2,2-trifluoroethoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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        "C10H12F3NOS"
      ],
      "attested_by": {
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          "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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      "@value": [
        "FGENXPNYGNZCEB-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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          ]
        },
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          "prov:hadPrimarySource": [
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          ]
        }
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
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            "CC(C)SC1=C(C=CC=N1)OCC(F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)Sc1ncccc1OCC(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "251.273": [
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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": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        },
        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=256473-05-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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      }
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    {
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[256473-05-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126673761",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:wasDerivedFrom": "pubchem.identifiers[256473-05-9]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "083eb5c1-e05b-453c-a922-a8ea1b449263",
    "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": [
        "256473-05-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=256473-05-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "696-441-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=696-441-7"
      ],
      "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"
  ]
}

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