Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80234346

Structure

InChI Key BDNFWMHPTDPFIT-BYPYZUCNSA-N
Smiles COC(=O)C1CCC(=S)N1
InChI
InChI=1S/C6H9NO2S/c1-9-6(8)4-2-3-5(10)7-4/h4H,2-3H2,1H3,(H,7,10)/t4-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O2S1
Molecular Weight 159.04
AlogP 0.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.66
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 85178-37-6
NORMAN SUSDAT
PubChem 14410373
ChemSpider 21164709.0