[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H28BrNO3S MolecularWeight: 466.43162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H28BrNO3S/c1-13-4-19(14(2)3-18(13)23)28-12-21(26)27-11-20(25)24-22-8-15-5-16(9-22)7-17(6-15)10-22/h3-4,15-17H,5-12H2,1-2H3,(H,24,25)