Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60917145

Structure

InChI Key NERWRCYSTSIMEW-UHFFFAOYSA-N
Smiles N#CC(C)CSCC(CC)CCCC
InChI
InChI=1/C12H23NS/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-7,9-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H23NS
Molecular Weight 213.16
AlogP 4.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 23.79
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 93918-83-3
NORMAN SUSDAT
PubChem 3022900