6652 <common-name>ETHYL 2-(METHYLTHIO)ACETATE</common-name> <description>ETHYL 2-(METHYLTHIO)ACETATE (C5H10O2S) is an organic compound with an average molecular weight of 134.20 g/mol. ETHYL 2-(METHYLTHIO)ACETATE belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is utilized as an industrial nutrient and flavouring agent. It has been identified in three recorded sources, including drinking water and water supply, tobacco product cases used in household cleaning and consumer products, and the preparation of wine or sparkling wine within food, food processing and cookware. The recorded exposure route for this substance is oral.</description> <cas>4455-13-4</cas> <pubchem-id>78199</pubchem-id> <chemical-formula>C5H10O2S</chemical-formula> <weight>134.2</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">2016-05-19T02:03:33Z</created-at> <updated-at type="dateTime">2026-08-22T20:03:34Z</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>CCOC(=O)CSC</moldb-smiles> <moldb-formula>C5H10O2S</moldb-formula> <moldb-inchi>InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3</moldb-inchi> <moldb-inchikey>MDIAKIHKBBNYHF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">134.197</moldb-average-mass> <moldb-mono-mass type="decimal">134.040150254</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>70575</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>CHEM005547</chemdb-id> <dsstox-id>DTXSID40196219</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00008203</susdat-id> <iupac>ethyl 2-methylsulfanylacetate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>34.6416</moldb-refractivity> <moldb-polarizability>14.295368310122786</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.155115691568886</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>1.00</moldb-alogps-logp> <moldb-alogps-logs>-0.98</moldb-alogps-logs> <moldb-alogps-solubility>1.40e+01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Carboxylic acid derivatives</subklass> <paper-count type="integer">1</paper-count> <sync-id>CED0031348</sync-id> <structure-inchikey>MDIAKIHKBBNYHF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000800000010000000000000000000000000000000000002000000000000000000000000200000000000000000000000000000000000000000000000000000000000000020000000000100000000000000000000000000010000000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000080000000000020000000000000000000000000200000000002000000000000000000000000000000000000000000000000000000000000000000000000000000000002000000000000000000000000000000000000000000000000400000200010000000000000000004001</structure-fingerprint> <structure-pattern-fingerprint>80000e000000000000000000000000000004000000000040000000004000000000800000000001000000000004200080000400000000440000200000801100000000000000000020004241000000000040004002000000000000090000200000000000000000000040200000200000100004e0001108000000100002004400000400000004000000880000001004000244400000000408000000c0004041000000000000000008000000000002c0000000000800000000000000000000000000240000000000000000000000000000000000400000000000080000000000000000000000000000000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAIAAAABwAAAIABBgBgAAAAAQMGAGAAAAAC AggAKAAAAAMCBgAoAAAAAwQIACgAAAADAgYAYAAAAAICEAAgAAAAAgYAYAAA AAEDCwABAAECAAIDIAMEKAIDBQAFBgAGBwBCAAAAABcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:27Z</structure-indexed-at> </compound>