3-[(4-methylpyrimidin-2-yl)-sulfanyl-methyl]benzoic acid

Systemtic Name: 3-[(4-methylpyrimidin-2-yl)-sulfanyl-methyl]benzoic acid Openeye Name: 3-[(4-methylpyrimidin-2-yl)-sulfanyl-methyl]benzoic acid CAS Name: 3-[mercapto-(4-methyl-2-pyrimidinyl)methyl]benzoic acid IUPAC Name: 3-[(4-methylpyrimidin-2-yl)-sulfanylmethyl]benzoic acid Traditional Name: 3-[mercapto-(4-methylpyrimidin-2-yl)methyl]benzoic acid Formula: C13H12N2O2S MolecularWeight: 260.31158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)C(C2=CC=CC(=C2)C(=O)O)S

Isomeric SMILES

CC1=NC(=NC=C1)C(C2=CC=CC(=C2)C(=O)O)S

InChI

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