Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60964679

Structure

InChI Key IXJVTPOKVBQHRE-UHFFFAOYSA-N
Smiles SC(C)(CCC)CCCC(C)(C)C
InChI
InChI=1/C12H26S/c1-6-8-12(5,13)10-7-9-11(2,3)4/h13H,6-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26S
Molecular Weight 202.18
AlogP 4.69
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 50433-66-4
NORMAN SUSDAT
PubChem 3016523