81318 <common-name>2,6-Di-tert-butyl-4-mercaptophenol</common-name> <description>2,6-Di-tert-butyl-4-mercaptophenol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C14H22O1S1 and an average molecular weight of 238.39 g/mol.</description> <cas>950-59-4</cas> <pubchem-id>70370</pubchem-id> <chemical-formula>C14H22O1S1</chemical-formula> <weight nil="true"/> <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">2026-04-04T17:51:52Z</created-at> <updated-at type="dateTime">2026-05-20T19:36:23Z</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>CC(C)(C)C1=CC(S)=CC(=C1O)C(C)(C)C</moldb-smiles> <moldb-formula>C14H22O1S1</moldb-formula> <moldb-inchi>InChI=1S/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3</moldb-inchi> <moldb-inchikey>NFVMNXZFSKGLDR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">238.39</moldb-average-mass> <moldb-mono-mass type="decimal">238.139136</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>63551</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>CHEM077211</chemdb-id> <dsstox-id>DTXSID00241719</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00040436</susdat-id> <iupac>2,6-ditert-butyl-4-sulfanylphenol</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylpropanes</subklass> <paper-count type="integer">10</paper-count> <sync-id>CED0035639</sync-id> <structure-inchikey>NFVMNXZFSKGLDR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>20000000000000000000000002000000000000000000000200000040000000000000000000000010000000000000000800000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000100000000000000000000000000000000000000000000040040000000000000000000000000000000000000000000000000000000000000000001000000000080000000100000000000000002000000000000000000000000000002000000000000000000000000000000000000000008000000001000000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAQAAAAEAAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMGAGAAAAABAwZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQQAGAA AAABAQZAaAAAAAMDAQZAKAAAAAMEBkAoAAAAAwQIAGgAAAADAQEGACAAAAAE BgBgAAAAAQMGAGAAAAABAwYAYAAAAAEDCwABAAECAAEDAAEEAAQFaAwFBmgM BgcABghoDAgJaAwJCmgMCgsgCQwADA0ADA4ADA8ACgRoDEIBAAAABgQKCQgG BRcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:27:59Z</structure-indexed-at> </compound>