Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 95HUD1BW6G
EPA CompTox DTXSID20866064

Structure

InChI Key GKRISGLFPMFKSX-UHFFFAOYSA-N
Smiles CCC(=O)SCC=C
InChI
InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1S1
Molecular Weight 130.05
AlogP 1.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 41820-22-8
NORMAN SUSDAT
FDA SRS 95HUD1BW6G