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

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 2-methoxy-4-methylsulfanyl-benzoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 2-methoxy-4-methylsulfanyl-benzoate CAS Name: 2-methoxy-4-(methylthio)benzoic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate Traditional Name: 2-methoxy-4-(methylthio)benzoic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C22H29NO4S MolecularWeight: 403.53496

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H29NO4S/c1-26-19-8-17(28-2)3-4-18(19)21(25)27-12-20(24)23-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,14-16H,5-7,9-13H2,1-2H3,(H,23,24)