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

Systemtic Name: [4-[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Openeye Name: [4-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-thiocyanato-1H-pyrrol-3-yl] ester IUPAC Name: [4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-(3,5-ditert-butyl-4-hydroxy-benzyl)-2-thiocyanato-1H-pyrrol-3-yl] ester Formula: C21H25N3OS2 MolecularWeight: 399.5727

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CNC(=C2SC#N)SC#N

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CNC(=C2SC#N)SC#N

InChI

InChI=1S/C21H25N3OS2/c1-20(2,3)15-8-13(9-16(17(15)25)21(4,5)6)7-14-10-24-19(27-12-23)18(14)26-11-22/h8-10,24-25H,7H2,1-6H3