8-[(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid

Systemtic Name: 8-[(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid Openeye Name: 8-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid CAS Name: 8-[[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid IUPAC Name: 8-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid Traditional Name: 8-[[(3-cyano-4,6-dimethyl-2-pyridyl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid Formula: C18H16N2O4S MolecularWeight: 356.39564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C#N)SCC2=CC(=CC3=C2OCOC3)C(=O)O)C

Isomeric SMILES

CC1=CC(=NC(=C1C#N)SCC2=CC(=CC3=C2OCOC3)C(=O)O)C

InChI

InChI=1S/C18H16N2O4S/c1-10-3-11(2)20-17(15(10)6-19)25-8-14-5-12(18(21)22)4-13-7-23-9-24-16(13)14/h3-5H,7-9H2,1-2H3,(H,21,22)