methyl 3-cyano-3-oxidanyl-4-(6-pyridin-4-ylhexylsulfanyl)butanoate

Systemtic Name: methyl 3-cyano-3-oxidanyl-4-(6-pyridin-4-ylhexylsulfanyl)butanoate Openeye Name: methyl 3-cyano-3-hydroxy-4-[6-(4-pyridyl)hexylsulfanyl]butanoate CAS Name: 3-cyano-3-hydroxy-4-(6-pyridin-4-ylhexylthio)butanoic acid methyl ester IUPAC Name: methyl 3-cyano-3-hydroxy-4-(6-pyridin-4-ylhexylsulfanyl)butanoate Traditional Name: 3-cyano-3-hydroxy-4-[6-(4-pyridyl)hexylthio]butyric acid methyl ester Formula: C17H24N2O3S MolecularWeight: 336.44906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(CSCCCCCCC1=CC=NC=C1)(C#N)O

Isomeric SMILES

COC(=O)CC(CSCCCCCCC1=CC=NC=C1)(C#N)O

InChI

InChI=1S/C17H24N2O3S/c1-22-16(20)12-17(21,13-18)14-23-11-5-3-2-4-6-15-7-9-19-10-8-15/h7-10,21H,2-6,11-12,14H2,1H3