[(2R)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 2-(2-oxidanylidenepropylsulfanyl)benzoate

Systemtic Name: [(2R)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 2-(2-oxidanylidenepropylsulfanyl)benzoate Openeye Name: [(1R)-2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl] 2-acetonylsulfanylbenzoate CAS Name: 2-(2-oxopropylthio)benzoic acid [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-(2-oxopropylsulfanyl)benzoate Traditional Name: 2-(acetonylthio)benzoic acid [(1R)-2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C21H26N2O4S MolecularWeight: 402.50714

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC=CC=C2SCC(=O)C

Isomeric SMILES

C[C@H](C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC=CC=C2SCC(=O)C

InChI

InChI=1S/C21H26N2O4S/c1-15(24)13-28-18-10-6-5-9-17(18)20(26)27-16(2)19(25)23(3)21(14-22)11-7-4-8-12-21/h5-6,9-10,16H,4,7-8,11-13H2,1-3H3/t16-/m1/s1