4-[3-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylpropoxy]benzoate

Systemtic Name: 4-[3-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylpropoxy]benzoate Openeye Name: 4-[3-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanyl]propoxy]benzoate CAS Name: 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]propoxy]benzoate IUPAC Name: 4-[3-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylpropoxy]benzoate Traditional Name: 4-[3-[(3-cyano-4,6-dimethyl-2-pyridyl)thio]propoxy]benzoate Formula: C18H17N2O3S- MolecularWeight: 341.40418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C#N)SCCCOC2=CC=C(C=C2)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=NC(=C1C#N)SCCCOC2=CC=C(C=C2)C(=O)[O-])C

InChI

InChI=1S/C18H18N2O3S/c1-12-10-13(2)20-17(16(12)11-19)24-9-3-8-23-15-6-4-14(5-7-15)18(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,21,22)/p-1