Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SSA8U3AC4P
EPA CompTox DTXSID80172991

Structure

InChI Key QUTRYMHYEIGSRX-UHFFFAOYSA-N
Smiles CCCCSCCC=O
InChI
InChI=1S/C7H14OS/c1-2-3-6-9-7-4-5-8/h5H,2-4,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O1S1
Molecular Weight 146.08
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 19378-51-9
NORMAN SUSDAT
FDA SRS SSA8U3AC4P
PubChem 88030
ChemSpider 79417.0