1-nitro-3-(oxidanylsulfanylmethyl)benzene; 3-nitro-8-thiabicyclo[2.2.2]octa-1,3,5-triene

Systemtic Name: 1-nitro-3-(oxidanylsulfanylmethyl)benzene; 3-nitro-8-thiabicyclo[2.2.2]octa-1,3,5-triene Openeye Name: 1-(hydroxysulfanylmethyl)-3-nitro-benzene; 3-nitro-8-thiabicyclo[2.2.2]octa-1,3,5-triene CAS Name: (3-nitrophenyl)methanesulfenic acid; 3-nitro-8-thiabicyclo[2.2.2]octa-1,3,5-triene IUPAC Name: 1-(hydroxysulfanylmethyl)-3-nitrobenzene; 3-nitro-8-thiabicyclo[2.2.2]octa-1,3,5-triene Traditional Name: 1-nitro-3-(sulfenomethyl)benzene; 3-nitro-8-thiabicyclo[2.2.2]octa-1,3,5-triene Formula: C14H12N2O5S2 MolecularWeight: 352.38548

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=C(S1)C=C2)[N+](=O)[O-].C1=CC(=CC(=C1)[N+](=O)[O-])CSO

Isomeric SMILES

C1C2=CC(=C(S1)C=C2)[N+](=O)[O-].C1=CC(=CC(=C1)[N+](=O)[O-])CSO

InChI

InChI=1S/C7H7NO3S.C7H5NO2S/c9-8(10)7-3-1-2-6(4-7)5-12-11;9-8(10)6-3-5-1-2-7(6)11-4-5/h1-4,11H,5H2;1-3H,4H2