5520 <common-name>Methyl phenkapton</common-name> <description>Methyl phenkapton belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C9H11Cl2O2PS3 and an average molecular weight of 349.24 g/mol.</description> <cas>3735-23-7</cas> <pubchem-id>62519</pubchem-id> <chemical-formula>C9H11Cl2O2PS3</chemical-formula> <weight>349.3</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">2016-05-19T01:44:19Z</created-at> <updated-at type="dateTime">2026-09-01T14:48:51Z</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>COP(=S)(OC)SCSC1=C(Cl)C=CC(Cl)=C1</moldb-smiles> <moldb-formula>C9H11Cl2O2PS3</moldb-formula> <moldb-inchi>InChI=1S/C9H11Cl2O2PS3/c1-12-14(15,13-2)17-6-16-9-5-7(10)3-4-8(9)11/h3-5H,6H2,1-2H3</moldb-inchi> <moldb-inchikey>IHCHKPCNDMQWGF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">349.24</moldb-average-mass> <moldb-mono-mass type="decimal">347.9035855</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.4</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>CHEM004415</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00122213</susdat-id> <iupac>(2,5-dichlorophenyl)sulfanylmethylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane</iupac> <moldb-polar-surface-area>18.46</moldb-polar-surface-area> <moldb-refractivity>84.19</moldb-refractivity> <moldb-polarizability>32.42403558186911</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>0</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>5.11</moldb-alogps-logp> <moldb-alogps-logs>-6.19</moldb-alogps-logs> <moldb-alogps-solubility>2.28e-04 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Halobenzenes</subklass> <paper-count type="integer">7</paper-count> <sync-id>CED0038793</sync-id> <structure-inchikey>IHCHKPCNDMQWGF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>1000000004000000000800040000800000000000400000080000080000000000000000000000000000004004002000000000000000000000000000000000000000000000000400000000040000000000000002000000100004000000000000000000000000080000040040000100000000000000000004000000000000000004000000040002000000000000000000000000000000000000000000000100000000000000000000000000040080000080000000000000000002000000000000000000000000000000000000000000000000010000000000040000200000000000000000000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������� ������ ������(������� ������`������� ������`������� �����@(������@(������� �����@h�������@h�������@(������� �����@h��������������������������������� � h� �� �h�� h� �h������h�� h�B����� �� � ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:01:57Z</structure-indexed-at> </compound>