(3-bromanyl-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrophenyl)carbonylsulfanyl-2-methyl-propanoate

Systemtic Name: (3-bromanyl-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrophenyl)carbonylsulfanyl-2-methyl-propanoate Openeye Name: (3-bromo-6-cyano-2,2-dimethyl-chroman-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methyl-propanoate CAS Name: 3-[[(3,5-dinitrophenyl)-oxomethyl]thio]-2-methylpropanoic acid (3-bromo-6-cyano-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl) ester IUPAC Name: (3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate Traditional Name: 3-[(3,5-dinitrobenzoyl)thio]-2-methyl-propionic acid (3-bromo-6-cyano-2,2-dimethyl-chroman-4-yl) ester Formula: C23H20BrN3O8S MolecularWeight: 578.3892

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC2C(C(OC3=C2C=C(C=C3)C#N)(C)C)Br

Isomeric SMILES

CC(CSC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC2C(C(OC3=C2C=C(C=C3)C#N)(C)C)Br

InChI

InChI=1S/C23H20BrN3O8S/c1-12(11-36-22(29)14-7-15(26(30)31)9-16(8-14)27(32)33)21(28)34-19-17-6-13(10-25)4-5-18(17)35-23(2,3)20(19)24/h4-9,12,19-20H,11H2,1-3H3