284680 <common-name>Methyl 3-benzylsulfanyl-2-methylpropanoate</common-name> <description>Methyl 3-benzylsulfanyl-2-methylpropanoate belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C12H16O2S and an average molecular weight of 224.32 g/mol.</description> <cas>5331-04-4</cas> <pubchem-id>220029</pubchem-id> <chemical-formula>C12H16O2S</chemical-formula> <weight>224.32</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">2026-08-27T20:19:12Z</created-at> <updated-at type="dateTime">2026-08-27T20:19:12Z</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(CSCC1=CC=CC=C1)C(=O)OC</moldb-smiles> <moldb-formula>C12H16O2S</moldb-formula> <moldb-inchi>InChI=1S/C12H16O2S/c1-10(12(13)14-2)8-15-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3</moldb-inchi> <moldb-inchikey>VIAAAKCYRCELPR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">224.0871009</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM280573</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>Methyl 3-benzylsulfanyl-2-methylpropanoate</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 nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0236541</sync-id> <structure-inchikey>VIAAAKCYRCELPR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>50000000000002000000800000000800000010000000000000000000000000000000001000000000000000000000000004800000000000000000000000000000000000000000000000000000000100000020000200000100000000000000002000000000010000000040000000000000002000000000004000000000000000000000000040208000840000000000000080000000000100000000000000000000000000000000000000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000220800000000000000000000000000040000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAICEAAgAAAAAgYAYAAAAAICBkAoAAAAAwQGQGgAAAADAwEGQGgA AAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGACgAAAADBAgAKAAA AAMCCAAoAAAAAwIGAGAAAAABAwsAAQABAgACAwADBAAEBQAFBmgMBgdoDAcI aAwICWgMCQpoDAELAAsMKAILDSANDgAKBWgMQgEAAAAGBQoJCAcGFwQAAAAA AAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:58:53Z</structure-indexed-at> </compound>