(3-bromanyl-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl) 2-methyl-3-(phenylcarbonylsulfanyl)propanoate

Systemtic Name: (3-bromanyl-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl) 2-methyl-3-(phenylcarbonylsulfanyl)propanoate Openeye Name: (3-bromo-6-cyano-2,2-dimethyl-chroman-4-yl) 3-benzoylsulfanyl-2-methyl-propanoate CAS Name: 3-(benzoylthio)-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-benzoylsulfanyl-2-methylpropanoate Traditional Name: 3-(benzoylthio)-2-methyl-propionic acid (3-bromo-6-cyano-2,2-dimethyl-chroman-4-yl) ester Formula: C23H22BrNO4S MolecularWeight: 488.39408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C1=CC=CC=C1)C(=O)OC2C(C(OC3=C2C=C(C=C3)C#N)(C)C)Br

Isomeric SMILES

CC(CSC(=O)C1=CC=CC=C1)C(=O)OC2C(C(OC3=C2C=C(C=C3)C#N)(C)C)Br

InChI

InChI=1S/C23H22BrNO4S/c1-14(13-30-22(27)16-7-5-4-6-8-16)21(26)28-19-17-11-15(12-25)9-10-18(17)29-23(2,3)20(19)24/h4-11,14,19-20H,13H2,1-3H3