Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WSU3NXX4KQ
EPA CompTox DTXSID40184530

Structure

InChI Key RUCLWVAQWOEEPY-UHFFFAOYSA-N
Smiles OCCCCSSCCCCO
InChI
InChI=1S/C8H18O2S2/c9-5-1-3-7-11-12-8-4-2-6-10/h9-10H,1-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O2S2
Molecular Weight 210.07
AlogP 1.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 40.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 30453-20-4
NORMAN SUSDAT
FDA SRS WSU3NXX4KQ
PubChem 121715
ChemSpider 108601.0