[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 2-(3,4-dimethylphenyl)sulfanylethanoate

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 2-(3,4-dimethylphenyl)sulfanylethanoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate CAS Name: 2-[(3,4-dimethylphenyl)thio]acetic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(3,4-dimethylphenyl)thio]acetic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C23H31NO3S MolecularWeight: 401.56214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCC(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)SCC(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)C

InChI

InChI=1S/C23H31NO3S/c1-15-3-4-20(5-16(15)2)28-13-22(26)27-12-21(25)24-14-23-9-17-6-18(10-23)8-19(7-17)11-23/h3-5,17-19H,6-14H2,1-2H3,(H,24,25)