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

Systemtic Name: [4-(3,4-ditert-butyl-4-oxidanyl-cyclohexa-2,5-dien-1-yl)carbonyl-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Openeye Name: [4-(3,4-ditert-butyl-4-hydroxy-cyclohexa-2,5-diene-1-carbonyl)-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[(3,4-ditert-butyl-4-hydroxy-1-cyclohexa-2,5-dienyl)-oxomethyl]-2-thiocyanato-1H-pyrrol-3-yl] ester IUPAC Name: [4-(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-diene-1-carbonyl)-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [4-(3,4-ditert-butyl-4-hydroxy-cyclohexa-2,5-diene-1-carbonyl)-2-thiocyanato-1H-pyrrol-3-yl] ester Formula: C21H25N3O2S2 MolecularWeight: 415.5721

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(C=CC1(C(C)(C)C)O)C(=O)C2=CNC(=C2SC#N)SC#N

Isomeric SMILES

CC(C)(C)C1=CC(C=CC1(C(C)(C)C)O)C(=O)C2=CNC(=C2SC#N)SC#N

InChI

InChI=1S/C21H25N3O2S2/c1-19(2,3)15-9-13(7-8-21(15,26)20(4,5)6)16(25)14-10-24-18(28-12-23)17(14)27-11-22/h7-10,13,24,26H,1-6H3