44217 <common-name>L-Proline, 4-(phenylthio)-, (4S)-</common-name> <description nil="true"/> <cas>81653-77-2</cas> <pubchem-id>12849526</pubchem-id> <chemical-formula>C11H13NO2S</chemical-formula> <weight nil="true"/> <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">2016-06-03T10:36:37Z</created-at> <updated-at type="dateTime">2026-03-27T01:16:10Z</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>OC(=O)C1CC(CN1)SC1=CC=CC=C1</moldb-smiles> <moldb-formula>C11H13NO2S</moldb-formula> <moldb-inchi>InChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)</moldb-inchi> <moldb-inchikey>PCIUUPKYZVILEM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">223.29</moldb-average-mass> <moldb-mono-mass type="decimal">223.066699837</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>13325956</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>CHEM043112</chemdb-id> <dsstox-id>DTXSID50464052</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00001938</stoff-ident-id> <susdat-id>NS00007092</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>49.33</moldb-polar-surface-area> <moldb-refractivity>60.113200000000006</moldb-refractivity> <moldb-polarizability>23.131095157702013</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>1.7514178549631398</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>10.786770855625242</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-0.26</moldb-alogps-logp> <moldb-alogps-logs>-2.42</moldb-alogps-logs> <moldb-alogps-solubility>8.58e-01 g/l</moldb-alogps-solubility> </compound>