Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90187854

Structure

InChI Key ITHGGMSDPOKFOA-WCCKRBBISA-N
Smiles COC(=O)[C@@H](N)C(C)(C)S
InChI
InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N1O2S1
Molecular Weight 163.07
AlogP 0.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.32
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 34297-27-3
NORMAN SUSDAT
PubChem 12278508
ChemSpider 134848.0