6-(1-adamantyl)-2-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]sulfanyl-pyridine-3-carbonitrile

Systemtic Name: 6-(1-adamantyl)-2-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]sulfanyl-pyridine-3-carbonitrile Openeye Name: 6-(1-adamantyl)-2-[2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl]sulfanyl-pyridine-3-carbonitrile CAS Name: 6-(1-adamantyl)-2-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]thio]-3-pyridinecarbonitrile IUPAC Name: 6-(1-adamantyl)-2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile Traditional Name: 6-(1-adamantyl)-2-[[2-(1,3-benzodioxol-5-yl)-2-keto-ethyl]thio]nicotinonitrile Formula: C25H24N2O3S MolecularWeight: 432.53466

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C=C4)C#N)SCC(=O)C5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C=C4)C#N)SCC(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C25H24N2O3S/c26-12-19-2-4-23(25-9-15-5-16(10-25)7-17(6-15)11-25)27-24(19)31-13-20(28)18-1-3-21-22(8-18)30-14-29-21/h1-4,8,15-17H,5-7,9-11,13-14H2