Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40961207

Structure

InChI Key DOQZSHAHBHVWFG-UHFFFAOYSA-N
Smiles O=C(C)CC(S)C1=C(C)CCCC1(C)C
InChI
InChI=1/C13H22OS/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h11,15H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22OS
Molecular Weight 226.14
AlogP 3.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 40790-02-1
NORMAN SUSDAT
PubChem 3016221