Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P3W32T2E46
EPA CompTox DTXSID20241251

Structure

InChI Key LFRBEBAWOFBWRJ-UHFFFAOYSA-N
Smiles CCCC(C)(C)SSC(C)(C)CCC
InChI
InChI=1S/C12H26S2/c1-7-9-11(3,4)13-14-12(5,6)10-8-2/h7-10H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26S2
Molecular Weight 234.15
AlogP 5.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 91636-02-1
NORMAN SUSDAT
FDA SRS P3W32T2E46
PubChem 292856
ChemSpider 258439.0