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

Systemtic Name: [4-[2-(3,5-ditert-butyl-4-oxidanyl-phenyl)ethanoyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Openeye Name: [4-[2-(3,5-ditert-butyl-4-hydroxy-phenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxoethyl]-2-thiocyanato-1H-pyrrol-3-yl] ester IUPAC Name: [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-[2-(3,5-ditert-butyl-4-hydroxy-phenyl)acetyl]-2-thiocyanato-1H-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)CC(=O)C2=CNC(=C2SC#N)SC#N

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O2S2/c1-21(2,3)15-7-13(8-16(18(15)27)22(4,5)6)9-17(26)14-10-25-20(29-12-24)19(14)28-11-23/h7-8,10,25,27H,9H2,1-6H3