Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y86NFY8S7J
EPA CompTox DTXSID80935467

Structure

InChI Key FPBCNQQYLDBWMH-UHFFFAOYSA-N
Smiles CCOC(=O)CC(C)S
InChI
InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2S1
Molecular Weight 148.06
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 156472-94-5
NORMAN SUSDAT
FDA SRS Y86NFY8S7J
PubChem 9833996
ChemSpider 8009717.0