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

Systemtic Name: [4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyl-1-methyl-2-thiocyanato-pyrrol-3-yl] thiocyanate Openeye Name: [4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-1-methyl-2-thiocyanato-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethyl]-1-methyl-2-thiocyanato-3-pyrrolyl] ester IUPAC Name: [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-2-thiocyanatopyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-1-methyl-2-thiocyanato-pyrrol-3-yl] ester Formula: C22H25N3O2S2 MolecularWeight: 427.5828

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O2S2/c1-21(2,3)15-8-13(9-16(18(15)27)22(4,5)6)17(26)14-10-25(7)20(29-12-24)19(14)28-11-23/h8-10,27H,1-7H3