12590 <common-name>1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)-</common-name> <description>1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)- belongs to the thiadiazoles, a subclass of azoles within the organic compounds. It is classified as an organoheterocyclic compound with the formula C4H3F3N2O2S2. The compound has an average molecular weight of 232.20 g/mol.</description> <cas>27603-25-4</cas> <pubchem-id>5062481</pubchem-id> <chemical-formula>C4H3F3N2O2S2</chemical-formula> <weight>232.2</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">2016-05-19T03:39:33Z</created-at> <updated-at type="dateTime">2026-08-22T16:15:42Z</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>CS(=O)(=O)C1=NN=C(S1)C(F)(F)F</moldb-smiles> <moldb-formula>C4H3F3N2O2S2</moldb-formula> <moldb-inchi>InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3</moldb-inchi> <moldb-inchikey>SQLPTSMJAQPVKR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">232.2</moldb-average-mass> <moldb-mono-mass type="decimal">231.958804182</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4239546</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>CHEM011485</chemdb-id> <dsstox-id>DTXSID70865385</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Howard & Muir 2013</stoff-ident-origin> <stoff-ident-id>SI00003333</stoff-ident-id> <susdat-id>NS00003209</susdat-id> <iupac>2-methylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole</iupac> <moldb-polar-surface-area>59.92</moldb-polar-surface-area> <moldb-refractivity>40.317</moldb-refractivity> <moldb-polarizability>16.237410607910217</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>19.015043675251505</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.280743760248564</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>0.76</moldb-alogps-logp> <moldb-alogps-logs>-1.91</moldb-alogps-logs> <moldb-alogps-solubility>2.84e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Azoles</klass> <subklass>Thiadiazoles</subklass> <paper-count type="integer">1</paper-count> <sync-id>CED0024823</sync-id> <structure-inchikey>SQLPTSMJAQPVKR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2000000000002000080000000000000010000000000000000000000000020000002000000000000000000000000004000000000000000000000000000000000000000020000010000800000000000000000000000000004000000000000000000000000000000000000000000000080000000000000040000000000000000000000000080000000000000000000080000008000000000000000000000000080000000400000000040000080000000000000000040000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000800000000800000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADQAAAIABBgBgAAAAAQMQACAAAAAG CAAoAAAAAwIIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQCgAAAADAwZAKAAA AAMEEEAoAAAAAwIGACAAAAAECQAgAAAAAQkAIAAAAAEJACAAAAABCwABAAEC CAIBAwgCAQQABAVoDAUGaAwGB2gMBwhoDAcJAAkKAAkLAAkMAAgEaAxCAQAA AAUEBQYHCBcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:04:51Z</structure-indexed-at> </compound>