[4-[2-(3,5-ditert-butyl-4-oxidanyl-phenyl)ethanoyl]-1H-pyrrol-3-yl] thiocyanate

Systemtic Name: [4-[2-(3,5-ditert-butyl-4-oxidanyl-phenyl)ethanoyl]-1H-pyrrol-3-yl] thiocyanate Openeye Name: [4-[2-(3,5-ditert-butyl-4-hydroxy-phenyl)acetyl]-1H-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxoethyl]-1H-pyrrol-3-yl] ester IUPAC Name: [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-1H-pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-[2-(3,5-ditert-butyl-4-hydroxy-phenyl)acetyl]-1H-pyrrol-3-yl] ester Formula: C21H26N2O2S MolecularWeight: 370.50834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(=O)C2=CNC=C2SC#N

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(=O)C2=CNC=C2SC#N

InChI

InChI=1S/C21H26N2O2S/c1-20(2,3)15-7-13(8-16(19(15)25)21(4,5)6)9-17(24)14-10-23-11-18(14)26-12-22/h7-8,10-11,23,25H,9H2,1-6H3