Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 70JKL15MUH
EPA CompTox DTXSID0045888

Structure

InChI Key NRFJZTXWLKPZAV-UHFFFAOYSA-N
Smiles CC(=O)NC1CCSC1=O
InChI
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O2S1
Molecular Weight 159.04
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 49.66
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1195-16-0
NORMAN SUSDAT
FDA SRS 70JKL15MUH
PubChem 14520
ChemSpider 13864.0