Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30864697

Structure

InChI Key QWAKSOMWGWIYQP-UHFFFAOYSA-N
Smiles O=C(O)CC(SC)C
InChI
InChI=1/C5H10O2S/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O2S
Molecular Weight 134.04
AlogP 1.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 37.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 16630-65-2
NORMAN SUSDAT
PubChem 86043