2-[(3-cyano-5,5-dimethyl-7-oxidanylidene-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]ethyl 3-(trifluoromethyl)benzoate

Systemtic Name: 2-[(3-cyano-5,5-dimethyl-7-oxidanylidene-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]ethyl 3-(trifluoromethyl)benzoate Openeye Name: 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]ethyl 3-(trifluoromethyl)benzoate CAS Name: 3-(trifluoromethyl)benzoic acid 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)thio]ethyl ester IUPAC Name: 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]ethyl 3-(trifluoromethyl)benzoate Traditional Name: 3-(trifluoromethyl)benzoic acid 2-[(3-cyano-7-keto-5,5-dimethyl-4,6-dihydroisobenzothiophen-1-yl)thio]ethyl ester Formula: C21H18F3NO3S2 MolecularWeight: 453.49773

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(SC(=C2C(=O)C1)SCCOC(=O)C3=CC(=CC=C3)C(F)(F)F)C#N)C

Isomeric SMILES

CC1(CC2=C(SC(=C2C(=O)C1)SCCOC(=O)C3=CC(=CC=C3)C(F)(F)F)C#N)C

InChI

InChI=1S/C21H18F3NO3S2/c1-20(2)9-14-16(11-25)30-19(17(14)15(26)10-20)29-7-6-28-18(27)12-4-3-5-13(8-12)21(22,23)24/h3-5,8H,6-7,9-10H2,1-2H3