Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6G1A0K504Q
EPA CompTox DTXSID4047628

Structure

InChI Key ODHAQPXNQDBHSH-UHFFFAOYSA-N
Smiles C1CCC(CC1)SSC1CCCCC1
InChI
InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22S2
Molecular Weight 230.12
AlogP 5.03
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2550-40-5
NORMAN SUSDAT
FDA SRS 6G1A0K504Q
PubChem 17356
ChemSpider 16423.0