2-(2,5-dimethylthiolan-1-ium-1-yl)benzene-1,4-diol; 2,4,6-trinitrophenolate

Systemtic Name: 2-(2,5-dimethylthiolan-1-ium-1-yl)benzene-1,4-diol; 2,4,6-trinitrophenolate Openeye Name: 2-(2,5-dimethyltetrahydrothiophen-1-ium-1-yl)benzene-1,4-diol; 2,4,6-trinitrophenolate CAS Name: 2-(2,5-dimethyl-1-thiolan-1-iumyl)benzene-1,4-diol; 2,4,6-trinitrophenolate IUPAC Name: 2-(2,5-dimethylthiolan-1-ium-1-yl)benzene-1,4-diol; 2,4,6-trinitrophenolate Traditional Name: 2-(2,5-dimethyltetrahydrothiophen-1-ium-1-yl)hydroquinone picrate Formula: C18H19N3O9S MolecularWeight: 453.42316

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC([S+]1C2=C(C=CC(=C2)O)O)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1CCC([S+]1C2=C(C=CC(=C2)O)O)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H16O2S.C6H3N3O7/c1-8-3-4-9(2)15(8)12-7-10(13)5-6-11(12)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-9H,3-4H2,1-2H3,(H-,13,14);1-2,10H