2-(2,2-diethoxyethylsulfanyl)-5,6-dimethyl-1H-benzimidazole; 2,4,6-trinitrophenol

Systemtic Name: 2-(2,2-diethoxyethylsulfanyl)-5,6-dimethyl-1H-benzimidazole; 2,4,6-trinitrophenol Openeye Name: 2-(2,2-diethoxyethylsulfanyl)-5,6-dimethyl-1H-benzimidazole; picric acid CAS Name: 2-(2,2-diethoxyethylthio)-5,6-dimethyl-1H-benzimidazole; 2,4,6-trinitrophenol IUPAC Name: 2-(2,2-diethoxyethylsulfanyl)-5,6-dimethyl-1H-benzimidazole; 2,4,6-trinitrophenol Traditional Name: 2-(2,2-diethoxyethylthio)-5,6-dimethyl-1H-benzimidazole; picric acid Formula: C21H25N5O9S MolecularWeight: 523.5163

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(CSC1=NC2=C(N1)C=C(C(=C2)C)C)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(CSC1=NC2=C(N1)C=C(C(=C2)C)C)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H22N2O2S.C6H3N3O7/c1-5-18-14(19-6-2)9-20-15-16-12-7-10(3)11(4)8-13(12)17-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,14H,5-6,9H2,1-4H3,(H,16,17);1-2,10H