Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90946064

Structure

InChI Key KKACEFKPAJPBRW-UHFFFAOYSA-N
Smiles O=C1C(SC(=S)N1CC)=CC=C2N(CC)CCC2
InChI
InChI=1/C13H18N2OS2/c1-3-14-9-5-6-10(14)7-8-11-12(16)15(4-2)13(17)18-11/h7-8H,3-6,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N2OS2
Molecular Weight 282.09
AlogP 2.75
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 23.55
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 23405-68-7
NORMAN SUSDAT
PubChem 90921