<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">44120</id>
  <title nil="true"/>
  <common-name>1-chloro-4-(n-propoxy)-5-thioxanthen-10-one</common-name>
  <description nil="true"/>
  <cas>142770-42-1</cas>
  <pubchem-id>5212856</pubchem-id>
  <chemical-formula>C16H13ClO2S</chemical-formula>
  <weight>304.8</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">2016-06-03T10:31:52Z</created-at>
  <updated-at type="dateTime">2026-08-19T14:20:18Z</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>CCCOC1=C2SC3=CC=CC=C3C(=O)C2=C(Cl)C=C1</moldb-smiles>
  <moldb-formula>C16H13ClO2S</moldb-formula>
  <moldb-inchi>InChI=1S/C16H13ClO2S/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14/h3-8H,2,9H2,1H3</moldb-inchi>
  <moldb-inchikey>VKQJCUYEEABXNK-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">304.79</moldb-average-mass>
  <moldb-mono-mass type="decimal">304.0324785</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4383609</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>CHEM043015</chemdb-id>
  <dsstox-id>DTXSID50888976</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin>REACH</stoff-ident-origin>
  <stoff-ident-id>SI00001828</stoff-ident-id>
  <susdat-id>NS00003412</susdat-id>
  <iupac>1-chloro-4-propoxythioxanthen-9-one</iupac>
  <moldb-polar-surface-area>26.3</moldb-polar-surface-area>
  <moldb-refractivity>83.80019999999999</moldb-refractivity>
  <moldb-polarizability>31.740128697607886</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-4.885593519426474</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>5.24</moldb-alogps-logp>
  <moldb-alogps-logs>-5.37</moldb-alogps-logs>
  <moldb-alogps-solubility>1.31e-03 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Thiochromenes</klass>
  <subklass nil="true"/>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0113179</sync-id>
  <structure-inchikey>VKQJCUYEEABXNK-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000008800200000000100000002008000000000000000000000000000002000020000000000002000000000000000000000004000000000000000400000000400000000000000000000020002010000100000000000000000000000020000000000000000002000400000004200000000000000000000000000000000040000000800000000000000000000000000100000000000000000000000000000000000000040000080000000000000000080000000000000002000000000000048000000000000080000000000010000000000001008200000000000000000000000000000040000000000000000000100020008000000000000000</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�	
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�������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:11:48Z</structure-indexed-at>
</compound>
