Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50204117

Structure

InChI Key JHSXHKMJBWOMRU-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)S
InChI
InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O1S1
Molecular Weight 118.05
AlogP 1.49
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 55561-02-9
NORMAN SUSDAT
PubChem 545370
ChemSpider 121859.0