7189 <common-name>1-(3-HYDROXY-5-METHYL-2-THIENYL)ETHANONE</common-name> <description nil="true"/> <cas>133860-42-1</cas> <pubchem-id nil="true"/> <chemical-formula>C7H8O2S</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">2016-05-19T02:09:49Z</created-at> <updated-at type="dateTime">2026-04-06T11:50:14Z</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(=O)C1=C(O)C=C(C)S1</moldb-smiles> <moldb-formula>C7H8O2S</moldb-formula> <moldb-inchi>InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3</moldb-inchi> <moldb-inchikey>IOOPSZCABYNBDZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">156.202</moldb-average-mass> <moldb-mono-mass type="decimal">156.02450019</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM006084</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00122292</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>37.3</moldb-polar-surface-area> <moldb-refractivity>40.3879</moldb-refractivity> <moldb-polarizability>15.789719156834888</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>9.059570767174153</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.379356293744164</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.86</moldb-alogps-logp> <moldb-alogps-logs>-2.18</moldb-alogps-logs> <moldb-alogps-solubility>1.02e+00 g/l</moldb-alogps-solubility> </compound>