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

Systemtic Name: [4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyl-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Openeye Name: [4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethyl]-2-thiocyanato-1H-pyrrol-3-yl] ester IUPAC Name: [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-2-thiocyanato-1H-pyrrol-3-yl] ester Formula: C21H23N3O2S2 MolecularWeight: 413.55622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O2S2/c1-20(2,3)14-7-12(8-15(17(14)26)21(4,5)6)16(25)13-9-24-19(28-11-23)18(13)27-10-22/h7-9,24,26H,1-6H3