Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6038AN0CTJ
EPA CompTox DTXSID80182136

Structure

InChI Key JMLIYQJQKZYHDQ-UHFFFAOYSA-N
Smiles CCCSCC=C
InChI
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12S1
Molecular Weight 116.07
AlogP 2.32
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 27817-67-0
NORMAN SUSDAT
FDA SRS 6038AN0CTJ
PubChem 98781
ChemSpider 89217.0