296773 <common-name>4-(4-phenylsulfanylpyridin-1-ium-1-yl)butane-1-sulfonic acid</common-name> <description>4-(4-phenylsulfanylpyridin-1-ium-1-yl)butane-1-sulfonic acid belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. This organosulfur compound has the chemical formula C15H18NO3S2+ and an average molecular weight of 324.40 g/mol.</description> <cas nil="true"/> <pubchem-id>113083</pubchem-id> <chemical-formula>C15H18NO3S2+</chemical-formula> <weight>324.4</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">2026-08-28T12:55:06Z</created-at> <updated-at type="dateTime">2026-08-28T12:55:06Z</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>C1=CC=C(C=C1)SC2=CC=[N+](C=C2)CCCCS(=O)(=O)O</moldb-smiles> <moldb-formula>C15H18NO3S2+</moldb-formula> <moldb-inchi>InChI=1S/C15H17NO3S2/c17-21(18,19)13-5-4-10-16-11-8-15(9-12-16)20-14-6-2-1-3-7-14/h1-3,6-9,11-12H,4-5,10,13H2/p+1</moldb-inchi> <moldb-inchikey>QZNKYTVDANPFQE-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">324.0728108</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.6</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>CHEM292666</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>4-(4-phenylsulfanylpyridin-1-ium-1-yl)butane-1-sulfonic acid</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>Organosulfur compounds</superklass> <klass>Thioethers</klass> <subklass>Aryl thioethers</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0248165</sync-id> <structure-inchikey>QZNKYTVDANPFQE-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>10000000000000800000000800000000040100000000000000000000000000000000000000000000020000000004000000000000000001000040000000040000000080000000008000000000000020010000000000000001000000000000000000011400000000000000000000000000000020000000000000001000000000000000000000804000000000000000000000000100000000000000000000000000000000000000000000080000040000000000000000080000000000000000000000000000000000000000000000008000000000000000000200000000000020000000000000000040000100010000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>511080008103024080000900010820000000040000052000203100428200010c4402201000900000000041000280000004200024408c30010020643000a04000c6110c00020004030090100000e20000000505904019003240000422000040000c3004060048020000400400d41c004020408070010180041198080002510002004800080cec80080c020240082c0008111c08124c00140203000800004240a0404310000010c00000000840017c25100ac00000884108401000001000c002100000008424080202018000000041028000000000020041000d0000000800020000000910000802000000001140132000001000308042000ec000000070000002</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAVAAAAFgAAAIABBkBoAAAAAwMBBkBoAAAA AwMBBkBoAAAAAwMBBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEQACAAAAAC BkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEHYCoAAAABAwQGQGgAAAADAwEG QGgAAAADAwEGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAhAAIAAA AAYIACgAAAADAggAKAAAAAMCCABgAAAAAQELAAFoDAECaAwCA2gMAwRoDAQF aAwDBgAGBwAHCGgMCAloDAkKaAwKC2gMCwxoDAoNAA0OAA4PAA8QABARABES CAIREwgCERQABQBoDAwHaAxCAgAAAAYABQQDAgEGCAkKCwwHFwQAAAAAAAAA Fg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:07:54Z</structure-indexed-at> </compound>