3,3-dimethyl-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butan-2-one

Systemtic Name: 3,3-dimethyl-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butan-2-one Openeye Name: 3,3-dimethyl-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butan-2-one CAS Name: 3,3-dimethyl-1-[(6-nitro-1,3-benzothiazol-2-yl)thio]-2-butanone IUPAC Name: 3,3-dimethyl-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butan-2-one Traditional Name: 3,3-dimethyl-1-[(6-nitro-1,3-benzothiazol-2-yl)thio]butan-2-one Formula: C13H14N2O3S2 MolecularWeight: 310.39186

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CSC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C(=O)CSC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H14N2O3S2/c1-13(2,3)11(16)7-19-12-14-9-5-4-8(15(17)18)6-10(9)20-12/h4-6H,7H2,1-3H3