<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">85835</id>
  <title nil="true"/>
  <common-name>A-(methylsulphonyl)toluene</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>76562</pubchem-id>
  <chemical-formula>C8H10O2S</chemical-formula>
  <weight>170.23</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">2026-04-04T20:56:13Z</created-at>
  <updated-at type="dateTime">2026-08-24T11:37:15Z</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)CC1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C8H10O2S</moldb-formula>
  <moldb-inchi>InChI=1/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3</moldb-inchi>
  <moldb-inchikey>BEARMXYKACECDH-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">170.23</moldb-average-mass>
  <moldb-mono-mass type="decimal">170.0401506</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>0.8</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>CHEM081728</chemdb-id>
  <dsstox-id>DTXSID20185060</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00046029</susdat-id>
  <iupac>methylsulfonylmethylbenzene</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>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass nil="true"/>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0106877</sync-id>
  <structure-inchikey>BEARMXYKACECDH-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>4000000000000000000800000000000000000000000000000000000000000000000000000000000000000020000000004000000000000000000000000000000000000000000000000000000008000000020000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000040200004800000000000000000000080000100000000000000000000000000000000000000000000080000000000000000004000080000000000000000000000000000000000000000000000000000000000000000000220000000000000000000000000000040000000000000000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`������� ������(�������(�������`������@(������@h�������@h�������@h�������@h�������@h��������������������������h���h���h��	h�	
h�
�h�B������
	�������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:30:29Z</structure-indexed-at>
</compound>
