Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80952437

Structure

InChI Key AZLKLYCSUAIZIQ-YFKPBYRVSA-N
Smiles O=C(O)C(NSC(C)(C)C)CS
InChI
InChI=1/C7H15NO2S2/c1-7(2,3)12-8-5(4-11)6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H15NO2S2
Molecular Weight 209.05
AlogP 1.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 49.33
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 30044-51-0
NORMAN SUSDAT