11486 <common-name>Benzenethiol, 3-methoxy-</common-name> <description>Benzenethiol, 3-methoxy- belongs to the thiophenols, a class of benzenoids within the organic compounds. This compound has the chemical formula C7H8OS and an average molecular weight of 140.20 g/mol.</description> <cas>15570-12-4</cas> <pubchem-id>84989</pubchem-id> <chemical-formula>C7H8OS</chemical-formula> <weight>140.2</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T03:21:31Z</created-at> <updated-at type="dateTime">2026-08-24T09:11:35Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>COC1=CC(S)=CC=C1</moldb-smiles> <moldb-formula>C7H8OS</moldb-formula> <moldb-inchi>InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3</moldb-inchi> <moldb-inchikey>QMVAZEHZOPDGHA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">140.2</moldb-average-mass> <moldb-mono-mass type="decimal">140.029586052</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>12240</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM010381</chemdb-id> <dsstox-id>DTXSID3074652</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00025057</susdat-id> <iupac>3-methoxybenzenethiol</iupac> <moldb-polar-surface-area>9.23</moldb-polar-surface-area> <moldb-refractivity>40.531</moldb-refractivity> <moldb-polarizability>14.902415237897154</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>6.159892575732429</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.829980636106135</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.35</moldb-alogps-logp> <moldb-alogps-logs>-2.16</moldb-alogps-logs> <moldb-alogps-solubility>9.63e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Thiophenols</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0176389</sync-id> <structure-inchikey>QMVAZEHZOPDGHA-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000210000000000000000000000000000000000000000000000000000000100200000000000000000000000000000000100000000000000000000040000000000000040000000100000000000000000000000000000000000000001000040000000800000000000000000000000000000000000000000000000000000000000000000000000080000000000000000000000000000000000000080000000000000000000000000000000000000000040000000000200000000000001000000000000000040000000000040000000000008000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAJAAAACQAAAIABBgBgAAAAAQMIACgAAAAD AgZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQQAGAAAAABAQZAaAAAAAMDAQZA aAAAAAMDAQZAaAAAAAMDAQsAAQABAiACA2gMAwRoDAQFAAQGaAwGB2gMBwho DAgCaAxCAQAAAAYCCAcGBAMXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:04:32Z</structure-indexed-at> </compound>