Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70940348

Structure

InChI Key HGRDMMJJFJFWDU-UHFFFAOYSA-N
Smiles ClC1=CC=C2SCCCCNC2=C1
InChI
InChI=1/C10H12ClNS/c11-8-3-4-10-9(7-8)12-5-1-2-6-13-10/h3-4,7,12H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12ClNS
Molecular Weight 213.04
AlogP 3.64
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 12.03
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 18850-44-7
NORMAN SUSDAT
PubChem 87827