Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00966455

Structure

InChI Key ARFPSLYPGAOCDK-UHFFFAOYSA-N
Smiles O=C1SCC1NC(=O)C
InChI
InChI=1/C5H7NO2S/c1-3(7)6-4-2-9-5(4)8/h4H,2H2,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7NO2S
Molecular Weight 145.02
AlogP 0.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 49.66
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 52097-76-4
NORMAN SUSDAT
PubChem 103590