tert-butyl 4-[2-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]ethynyl]benzoate

Systemtic Name: tert-butyl 4-[2-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]ethynyl]benzoate Openeye Name: tert-butyl 4-[2-[4-[2-(4-pyridyl)ethylsulfanyl]phenyl]ethynyl]benzoate CAS Name: 4-[2-[4-(2-pyridin-4-ylethylthio)phenyl]ethynyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]ethynyl]benzoate Traditional Name: 4-[2-[4-[2-(4-pyridyl)ethylthio]phenyl]ethynyl]benzoic acid tert-butyl ester Formula: C26H25NO2S MolecularWeight: 415.5472

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)SCCC3=CC=NC=C3

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)SCCC3=CC=NC=C3

InChI

InChI=1S/C26H25NO2S/c1-26(2,3)29-25(28)23-10-6-20(7-11-23)4-5-21-8-12-24(13-9-21)30-19-16-22-14-17-27-18-15-22/h6-15,17-18H,16,19H2,1-3H3