Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4071425

Structure

InChI Key SXJUCAYPPGXJEK-UHFFFAOYSA-N
Smiles CC(C)(C)NSC(=S)N1CCOCC1
InChI
InChI=1S/C9H18N2OS2/c1-9(2,3)10-14-8(13)11-4-6-12-7-5-11/h10H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18N2O1S2
Molecular Weight 234.09
AlogP 1.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 24.5
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68310-86-1
NORMAN SUSDAT
PubChem 94627
ChemSpider 85388.0