2-(3-cyano-6-propyl-pyridin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: 2-(3-cyano-6-propyl-pyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: 2-(3-cyano-6-propyl-pyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(3-cyano-6-propyl-2-pyridin-1-iumyl)thio]acetate IUPAC Name: 2-(3-cyano-6-propylpyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(3-cyano-6-propyl-pyridin-1-ium-2-yl)thio]acetate Formula: C11H12N2O2S MolecularWeight: 236.29018

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=[NH+]C(=C(C=C1)C#N)SCC(=O)[O-]

Isomeric SMILES

CCCC1=[NH+]C(=C(C=C1)C#N)SCC(=O)[O-]

InChI

InChI=1S/C11H12N2O2S/c1-2-3-9-5-4-8(6-12)11(13-9)16-7-10(14)15/h4-5H,2-3,7H2,1H3,(H,14,15)