Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QI84S5GN0K
EPA CompTox DTXSID1047445

Structure

InChI Key SZECUQRKLXRGSJ-UHFFFAOYNA-N
Smiles CCC(S)C(=O)C
InChI
InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O1S1
Molecular Weight 118.05
AlogP 1.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 67633-97-0
NORMAN SUSDAT
FDA SRS QI84S5GN0K
ChemSpider 56044.0