Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10186703

Structure

InChI Key IHNSIFFSNUQGQN-UHFFFAOYSA-N
Smiles c1csc(c1)-c1nc(no1)-c1ccccc1
InChI
InChI=1S/C12H8N2OS/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8N2O1S1
Molecular Weight 228.04
AlogP 3.47
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 38.92
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 330459-31-9
NORMAN SUSDAT
PubChem 695679
ChemSpider 606158.0