Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70384541

Structure

InChI Key GPYHXBMRTUGLQA-UHFFFAOYSA-N
Smiles CSC(=CC(=O)C1=CC=C(C=C1)Cl)SC
InChI
InChI=1S/C11H11ClOS2/c1-14-11(15-2)7-10(13)8-3-5-9(12)6-4-8/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Cl1O1S2
Molecular Weight 257.99
AlogP 4.09
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 41467-26-9
NORMAN SUSDAT
PubChem 2807379
ChemSpider 2085840.0