[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N2O5S/c1-29-18-3-2-16(7-17(18)23(26)27)20(25)28-11-19(24)22-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15H,4-6,8-12H2,1H3,(H,22,24)