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

Structure

InChI Key HTDCLHZBSWMJGI-UHFFFAOYSA-N
Smiles OC(CCSC)C(=O)OC(C)C
InChI
InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O3S1
Molecular Weight 192.08
AlogP 1.05
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 57296-04-5
NORMAN SUSDAT