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

Systemtic Name: [4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Openeye Name: [4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropyl]-2-thiocyanato-1H-pyrrol-3-yl] ester IUPAC Name: [4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyl]-2-thiocyanato-1H-pyrrol-3-yl] ester Formula: C23H27N3O2S2 MolecularWeight: 441.60938

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27N3O2S2/c1-22(2,3)16-9-14(10-17(19(16)28)23(4,5)6)7-8-18(27)15-11-26-21(30-13-25)20(15)29-12-24/h9-11,26,28H,7-8H2,1-6H3