Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID701002385

Structure

InChI Key YQJTVQUVTCIFDD-UHFFFAOYSA-N
Smiles OCCSCCC(=C)C
InChI
InChI=1/C7H14OS/c1-7(2)3-5-9-6-4-8/h8H,1,3-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14OS
Molecular Weight 146.08
AlogP 1.68
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 82010-90-0
NORMAN SUSDAT
PubChem 3019038