3-[(3E,5E)-2-(2-cyanoethylsulfanyl)-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid

Systemtic Name: 3-[(3E,5E)-2-(2-cyanoethylsulfanyl)-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid Openeye Name: 3-[(3E,5E)-2-(2-cyanoethylsulfanyl)-1-hydroxy-pentadeca-3,5-dienyl]benzoic acid CAS Name: 3-[(3E,5E)-2-(2-cyanoethylthio)-1-hydroxypentadeca-3,5-dienyl]benzoic acid IUPAC Name: 3-[(3E,5E)-2-(2-cyanoethylsulfanyl)-1-hydroxypentadeca-3,5-dienyl]benzoic acid Traditional Name: 3-[(3E,5E)-2-(2-cyanoethylthio)-1-hydroxy-pentadeca-3,5-dienyl]benzoic acid Formula: C25H35NO3S MolecularWeight: 429.6153

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC=CC=CC(C(C1=CC=CC(=C1)C(=O)O)O)SCCC#N

Isomeric SMILES

CCCCCCCCC/C=C/C=C/C(C(C1=CC=CC(=C1)C(=O)O)O)SCCC#N

InChI

InChI=1S/C25H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-23(30-19-14-18-26)24(27)21-15-13-16-22(20-21)25(28)29/h10-13,15-17,20,23-24,27H,2-9,14,19H2,1H3,(H,28,29)/b11-10+,17-12+