Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 04LG18GGDN
EPA CompTox DTXSID80945425

Structure

InChI Key FSAGSGCELJTQFN-UHFFFAOYSA-N
Smiles CCC(C(C)C=O)S
InChI
InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1S1
Molecular Weight 132.06
AlogP 1.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 227456-28-2
NORMAN SUSDAT
FDA SRS 04LG18GGDN