3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium; ethyl sulfate

Systemtic Name: 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium; ethyl sulfate Openeye Name: 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium; ethyl sulfate CAS Name: 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium; ethyl sulfate IUPAC Name: 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium; ethyl sulfate Traditional Name: 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium; ethyl sulfate Formula: C12H16N2O6S2 MolecularWeight: 348.39524

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=C(C=C2)[N+](=O)[O-])C.CCOS(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=C(C=C2)[N+](=O)[O-])C.CCOS(=O)(=O)[O-]

InChI

InChI=1S/C10H11N2O2S.C2H6O4S/c1-3-11-7(2)15-10-5-4-8(12(13)14)6-9(10)11;1-2-6-7(3,4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1