[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 2-(4-bromo-2-methyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2-methylphenyl)thio]acetic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2-methyl-phenyl)thio]acetic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H26BrNO3S MolecularWeight: 452.40504

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26BrNO3S/c1-13-4-17(22)2-3-18(13)27-12-20(25)26-11-19(24)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h2-4,14-16H,5-12H2,1H3,(H,23,24)