2-[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylethanoate

Systemtic Name: 2-[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: 2-[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridin-1-iumyl]thio]acetate IUPAC Name: 2-[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]thio]acetate Formula: C18H15F3N2O3S MolecularWeight: 396.38351

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)[O-]

Isomeric SMILES

CCCOC1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)[O-]

InChI

InChI=1S/C18H15F3N2O3S/c1-2-7-26-12-5-3-11(4-6-12)15-8-14(18(19,20)21)13(9-22)17(23-15)27-10-16(24)25/h3-6,8H,2,7,10H2,1H3,(H,24,25)