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

Systemtic Name: ethyl 2-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C21H23F3N2O2S MolecularWeight: 424.47973

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23F3N2O2S/c1-2-28-18(27)11-29-19-15(10-25)16(21(22,23)24)6-17(26-19)20-7-12-3-13(8-20)5-14(4-12)9-20/h6,12-14H,2-5,7-9,11H2,1H3