2-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoic acid Openeye Name: 2-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridyl]sulfanyl]acetic acid CAS Name: 2-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]thio]acetic acid IUPAC Name: 2-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid Traditional Name: 2-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridyl]thio]acetic acid Formula: C19H19F3N2O2S MolecularWeight: 396.42657

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C(=C4)C(F)(F)F)C#N)SCC(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C(=C4)C(F)(F)F)C#N)SCC(=O)O

InChI

InChI=1S/C19H19F3N2O2S/c20-19(21,22)14-4-15(24-17(13(14)8-23)27-9-16(25)26)18-5-10-1-11(6-18)3-12(2-10)7-18/h4,10-12H,1-3,5-7,9H2,(H,25,26)