Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key WLUAUPQSKOQURS-UHFFFAOYSA-N
Smiles [H+].[Cl-].CSCCC(N)C(=O)OC(C)C
InChI
InChI=1S/C8H17NO2S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7H,4-5,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17N1O2S1
Molecular Weight 191.1
AlogP 1.02
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 52.32
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93805-89-1
NORMAN SUSDAT