[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H29NO3S MolecularWeight: 387.53556

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H29NO3S/c1-15-2-4-19(5-3-15)27-7-6-21(25)26-14-20(24)23-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,24)