4-[[6-(1-adamantyl)-3-cyano-pyridin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[6-(1-adamantyl)-3-cyano-pyridin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[6-(1-adamantyl)-3-cyano-2-pyridyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[6-(1-adamantyl)-3-cyano-2-pyridinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[6-(1-adamantyl)-3-cyanopyridin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[6-(1-adamantyl)-3-cyano-2-pyridyl]thio]methyl]benzoic acid Formula: C24H24N2O2S MolecularWeight: 404.52456

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C=C4)C#N)SCC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C=C4)C#N)SCC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C24H24N2O2S/c25-13-20-5-6-21(24-10-16-7-17(11-24)9-18(8-16)12-24)26-22(20)29-14-15-1-3-19(4-2-15)23(27)28/h1-6,16-18H,7-12,14H2,(H,27,28)