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

Structure

InChI Key BJMYCYFLFIEAFO-UHFFFAOYSA-N
Smiles O=C1C(SC(=S)N1CC)=C2N(CCC2)CCCC
InChI
InChI=1/C13H20N2OS2/c1-3-5-8-14-9-6-7-10(14)11-12(16)15(4-2)13(17)18-11/h3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20N2OS2
Molecular Weight 284.1
AlogP 2.97
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 23.55
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 91904-71-1
NORMAN SUSDAT
PubChem 53427052