Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YTG6BZ2BVV
EPA CompTox DTXSID70173270

Structure

InChI Key DSFZYLCRXIWFFW-UHFFFAOYSA-N
Smiles ClC(=O)c1ccccc1SSc1c(cccc1)C(=O)Cl
InChI
InChI=1S/C14H8Cl2O2S2/c15-13(17)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(16)18/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl2O2S2
Molecular Weight 341.93
AlogP 5.24
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 34.14
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 19602-82-5
NORMAN SUSDAT
FDA SRS YTG6BZ2BVV
PubChem 88164
ChemSpider 79537.0