Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301001678

Structure

InChI Key PGXGJIBNKHDXAH-UHFFFAOYSA-N
Smiles O=C(OC)C(C)CSC
InChI
InChI=1/C6H12O2S/c1-5(4-9-3)6(7)8-2/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2S
Molecular Weight 148.06
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 80986-28-3
NORMAN SUSDAT
PubChem 3018979