6-tert-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid

Systemtic Name: 6-tert-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid Openeye Name: 6-tert-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid CAS Name: 6-tert-butyl-2-[4-(methylthio)phenyl]-4-quinolinecarboxylic acid IUPAC Name: 6-tert-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid Traditional Name: 6-tert-butyl-2-[4-(methylthio)phenyl]cinchoninic acid Formula: C21H21NO2S MolecularWeight: 351.46194

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=C(C=C3)SC

Isomeric SMILES

CC(C)(C)C1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C21H21NO2S/c1-21(2,3)14-7-10-18-16(11-14)17(20(23)24)12-19(22-18)13-5-8-15(25-4)9-6-13/h5-12H,1-4H3,(H,23,24)