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

Structure

InChI Key MEMKOMIVTLMKLO-UHFFFAOYSA-N
Smiles CCCC(=O)SCC=C
InChI
InChI=1S/C7H12OS/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O1S1
Molecular Weight 144.06
AlogP 2.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 156420-69-8
NORMAN SUSDAT