methyl 2-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoate

Systemtic Name: methyl 2-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoate Openeye Name: methyl 2-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetate Traditional Name: 2-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridyl]thio]acetic acid methyl ester Formula: C20H21F3N2O2S MolecularWeight: 410.45315

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CSC1=C(C(=CC(=N1)C23CC4CC(C2)CC(C4)C3)C(F)(F)F)C#N

Isomeric SMILES

COC(=O)CSC1=C(C(=CC(=N1)C23CC4CC(C2)CC(C4)C3)C(F)(F)F)C#N

InChI

InChI=1S/C20H21F3N2O2S/c1-27-17(26)10-28-18-14(9-24)15(20(21,22)23)5-16(25-18)19-6-11-2-12(7-19)4-13(3-11)8-19/h5,11-13H,2-4,6-8,10H2,1H3