(phenylmethyl) 2-[6-(1-adamantyl)-3-cyano-pyridin-2-yl]sulfanylethanoate

Systemtic Name: (phenylmethyl) 2-[6-(1-adamantyl)-3-cyano-pyridin-2-yl]sulfanylethanoate Openeye Name: benzyl 2-[[6-(1-adamantyl)-3-cyano-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[6-(1-adamantyl)-3-cyano-2-pyridinyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[6-(1-adamantyl)-3-cyanopyridin-2-yl]sulfanylacetate Traditional Name: 2-[[6-(1-adamantyl)-3-cyano-2-pyridyl]thio]acetic acid benzyl ester Formula: C25H26N2O2S MolecularWeight: 418.55114

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C=C4)C#N)SCC(=O)OCC5=CC=CC=C5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C=C4)C#N)SCC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C25H26N2O2S/c26-14-21-6-7-22(25-11-18-8-19(12-25)10-20(9-18)13-25)27-24(21)30-16-23(28)29-15-17-4-2-1-3-5-17/h1-7,18-20H,8-13,15-16H2