Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 90S7214W4F

Structure

InChI Key YDYAMYYOQBGPRX-UHFFFAOYSA-N
Smiles O=C(SC1=C(OCC1)C)C
InChI
InChI=1/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2S
Molecular Weight 158.04
AlogP 1.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 26486-14-6
NORMAN SUSDAT
FDA SRS 90S7214W4F
PubChem 20831821