4-[(5-methyl-4-oxidanidyl-pyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: 4-[(5-methyl-4-oxidanidyl-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: 4-[(5-methyl-4-oxido-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(5-methyl-4-oxido-2-pyrimidinyl)thio]methyl]benzoate IUPAC Name: 4-[(5-methyl-4-oxidopyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(5-methyl-4-oxido-pyrimidin-2-yl)thio]methyl]benzoate Formula: C13H10N2O3S-2 MolecularWeight: 274.2951

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C(N=C1[O-])SCC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CC1=CN=C(N=C1[O-])SCC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C13H12N2O3S/c1-8-6-14-13(15-11(8)16)19-7-9-2-4-10(5-3-9)12(17)18/h2-6H,7H2,1H3,(H,17,18)(H,14,15,16)/p-2