1-(1H-benzimidazol-2-ylsulfanyl)-3,3-dimethyl-butan-2-one; 2,4,6-trinitrophenol

Systemtic Name: 1-(1H-benzimidazol-2-ylsulfanyl)-3,3-dimethyl-butan-2-one; 2,4,6-trinitrophenol Openeye Name: 1-(1H-benzimidazol-2-ylsulfanyl)-3,3-dimethyl-butan-2-one; picric acid CAS Name: 1-(1H-benzimidazol-2-ylthio)-3,3-dimethyl-2-butanone; 2,4,6-trinitrophenol IUPAC Name: 1-(1H-benzimidazol-2-ylsulfanyl)-3,3-dimethylbutan-2-one; 2,4,6-trinitrophenol Traditional Name: 1-(1H-benzimidazol-2-ylthio)-3,3-dimethyl-butan-2-one; picric acid Formula: C19H19N5O8S MolecularWeight: 477.44786

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CSC1=NC2=CC=CC=C2N1.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C(=O)CSC1=NC2=CC=CC=C2N1.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H16N2OS.C6H3N3O7/c1-13(2,3)11(16)8-17-12-14-9-6-4-5-7-10(9)15-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,8H2,1-3H3,(H,14,15);1-2,10H