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

Systemtic Name: [4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)-3-oxidanylidene-propanoyl]-1H-pyrrol-3-yl] thiocyanate Openeye Name: [4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-oxo-propanoyl]-1H-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-dioxopropyl]-1H-pyrrol-3-yl] ester IUPAC Name: [4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropanoyl]-1H-pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-keto-propanoyl]-1H-pyrrol-3-yl] ester Formula: C22H26N2O3S MolecularWeight: 398.51844

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O3S/c1-21(2,3)15-7-13(8-16(20(15)27)22(4,5)6)17(25)9-18(26)14-10-24-11-19(14)28-12-23/h7-8,10-11,24,27H,9H2,1-6H3