3-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 3-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzoic acid IUPAC Name: 3-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(6-methylpyrimidin-4-yl)thio]methyl]benzoic acid Formula: C13H12N2O2S MolecularWeight: 260.31158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC=N1)SCC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CC1=CC(=NC=N1)SCC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C13H12N2O2S/c1-9-5-12(15-8-14-9)18-7-10-3-2-4-11(6-10)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)