4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoic acid

Systemtic Name: 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoic acid Openeye Name: 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoic acid CAS Name: 4-[(4,6-dimethyl-2-pyrimidinyl)thio]-3,5-dinitrobenzoic acid IUPAC Name: 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitrobenzoic acid Traditional Name: 4-[(4,6-dimethylpyrimidin-2-yl)thio]-3,5-dinitro-benzoic acid Formula: C13H10N4O6S MolecularWeight: 350.3067

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=NC(=N1)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C

InChI

InChI=1S/C13H10N4O6S/c1-6-3-7(2)15-13(14-6)24-11-9(16(20)21)4-8(12(18)19)5-10(11)17(22)23/h3-5H,1-2H3,(H,18,19)