Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P593TCY71H
EPA CompTox DTXSID6044698

Structure

InChI Key QTWKINKGAHTPFJ-UHFFFAOYNA-N
Smiles CC[C@H](C)SS[C@H](C)CC
InChI
InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18S2
Molecular Weight 178.08
AlogP 3.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5943-30-6
NORMAN SUSDAT
FDA SRS P593TCY71H
ChemSpider 71479.0