S-[4-(3,5-ditert-butyl-4-oxidanyl-phenyl)-1-(2-oxidanylideneethyl)-1-(phenylmethyl)pyrrol-1-ium-2-yl] ethanethioate

Systemtic Name: S-[4-(3,5-ditert-butyl-4-oxidanyl-phenyl)-1-(2-oxidanylideneethyl)-1-(phenylmethyl)pyrrol-1-ium-2-yl] ethanethioate Openeye Name: S-[1-benzyl-4-(3,5-ditert-butyl-4-hydroxy-phenyl)-1-(2-oxoethyl)pyrrol-1-ium-2-yl] ethanethioate CAS Name: ethanethioic acid S-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-oxoethyl)-1-(phenylmethyl)-2-pyrrol-1-iumyl] ester IUPAC Name: S-[1-benzyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-oxoethyl)pyrrol-1-ium-2-yl] ethanethioate Traditional Name: ethanethioic acid S-[1-benzyl-4-(3,5-ditert-butyl-4-hydroxy-phenyl)-1-(2-ketoethyl)pyrrol-1-ium-2-yl] ester Formula: C29H36NO3S+ MolecularWeight: 478.66604

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1=CC(=C[N+]1(CC=O)CC2=CC=CC=C2)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

Isomeric SMILES

CC(=O)SC1=CC(=C[N+]1(CC=O)CC2=CC=CC=C2)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C29H35NO3S/c1-20(32)34-26-17-23(19-30(26,13-14-31)18-21-11-9-8-10-12-21)22-15-24(28(2,3)4)27(33)25(16-22)29(5,6)7/h8-12,14-17,19H,13,18H2,1-7H3/p+1