4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanyl-methyl]-2-(2-methylphenyl)benzoic acid

Systemtic Name: 4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanyl-methyl]-2-(2-methylphenyl)benzoic acid Openeye Name: 4-[[(2-cyclohexyl-1-methyl-ethyl)amino]-ethylsulfanyl-methyl]-2-(o-tolyl)benzoic acid CAS Name: 4-[(1-cyclohexylpropan-2-ylamino)-(ethylthio)methyl]-2-(2-methylphenyl)benzoic acid IUPAC Name: 4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanylmethyl]-2-(2-methylphenyl)benzoic acid Traditional Name: 4-[[(2-cyclohexyl-1-methyl-ethyl)amino]-(ethylthio)methyl]-2-(o-tolyl)benzoic acid Formula: C26H35NO2S MolecularWeight: 425.6266

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSC(C1=CC(=C(C=C1)C(=O)O)C2=CC=CC=C2C)NC(C)CC3CCCCC3

Isomeric SMILES

CCSC(C1=CC(=C(C=C1)C(=O)O)C2=CC=CC=C2C)NC(C)CC3CCCCC3

InChI

InChI=1S/C26H35NO2S/c1-4-30-25(27-19(3)16-20-11-6-5-7-12-20)21-14-15-23(26(28)29)24(17-21)22-13-9-8-10-18(22)2/h8-10,13-15,17,19-20,25,27H,4-7,11-12,16H2,1-3H3,(H,28,29)