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

Structure

InChI Key FSHURBQASBLAPO-WDSKDSINSA-N
Smiles O=C(O)C(NC(=O)C(N)C)CCSC
InChI
InChI=1/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N2O3S
Molecular Weight 220.09
AlogP 0.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 95.91
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1999-43-5
NORMAN SUSDAT