Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8051839

Structure

InChI Key QRNZMFDCKKEPSX-UHFFFAOYSA-N
Smiles CC(=O)CC(C)(C)S
InChI
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1S1
Molecular Weight 132.06
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 19872-52-7
NORMAN SUSDAT
PubChem 88290
ChemSpider 79650.0