Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00865712

Structure

InChI Key KCXURGIGYRBXJE-UHFFFAOYSA-N
Smiles O=C(SC(C)CC)C(C)CC
InChI
InChI=1/C9H18OS/c1-5-7(3)9(10)11-8(4)6-2/h7-8H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18OS
Molecular Weight 174.11
AlogP 3.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 34322-08-2
NORMAN SUSDAT
PubChem 118147