[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoate

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate CAS Name: 2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate Traditional Name: 2-[(4,6-dimethylpyrimidin-2-yl)thio]acetic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C21H28N2O3S MolecularWeight: 388.52362

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(=O)OC(C)C(=O)C23CC4CC(C2)CC(C4)C3)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(=O)OC(C)C(=O)C23CC4CC(C2)CC(C4)C3)C

InChI

InChI=1S/C21H28N2O3S/c1-12-4-13(2)23-20(22-12)27-11-18(24)26-14(3)19(25)21-8-15-5-16(9-21)7-17(6-15)10-21/h4,14-17H,5-11H2,1-3H3