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

Structure

InChI Key BHDKXXOGPCSBQI-UHFFFAOYSA-N
Smiles CC(CC(=O)OC)S
InChI
InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O2S1
Molecular Weight 134.04
AlogP 0.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 54051-19-3
NORMAN SUSDAT