Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DX7DL9WEA8
EPA CompTox DTXSID6062628

Structure

InChI Key HKIQFQKRAQSUJI-UHFFFAOYSA-N
Smiles CCSc1nc2ccccc2s1
InChI
InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1S2
Molecular Weight 195.02
AlogP 3.41
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2757-92-8
NORMAN SUSDAT
FDA SRS DX7DL9WEA8
PubChem 75993
ChemSpider 68492.0