[2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-ethyl] ester Formula: C21H26N2O3S2 MolecularWeight: 418.57274

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(=O)COC(=O)C1=CC=C(C=C1)C2SCCCS2)C3(CCCCC3)C#N

Isomeric SMILES

CN(C(=O)COC(=O)C1=CC=C(C=C1)C2SCCCS2)C3(CCCCC3)C#N

InChI

InChI=1S/C21H26N2O3S2/c1-23(21(15-22)10-3-2-4-11-21)18(24)14-26-19(25)16-6-8-17(9-7-16)20-27-12-5-13-28-20/h6-9,20H,2-5,10-14H2,1H3