Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00174452

Structure

InChI Key ZGWGSEUMABQEMD-UHFFFAOYSA-N
Smiles Cc1c(scn1)C(=O)O
InChI
InChI=1S/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5N1O2S1
Molecular Weight 143.0
AlogP 1.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 50.19
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 20485-41-0
NORMAN SUSDAT
PubChem 209805
ChemSpider 181789.0