Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30370920

Structure

InChI Key HJYRCWDQTVQNJV-UHFFFAOYSA-N
Smiles CC(C)Sc1c(N)cccc1Cl
InChI
InChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl1N1S1
Molecular Weight 201.04
AlogP 3.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 26.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 179104-32-6
NORMAN SUSDAT
PubChem 2735747
ChemSpider 2017433.0