Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30991972

Structure

InChI Key DKNBCVYGWWWYEP-UHFFFAOYSA-N
Smiles ClC1=CC=C(C=C1)CSCCO
InChI
InChI=1/C9H11ClOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11ClOS
Molecular Weight 202.02
AlogP 2.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 71501-40-1
NORMAN SUSDAT
PubChem 198536