2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-2-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol

• ChemBase ID: 165975
• Molecular Formular: C31H48O2S2
• Molecular Mass: 516.84162
• Monoisotopic Mass: 516.30957278
• SMILES: c1(c(c(cc(c1)SC(Sc1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(C)C)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C
• InChI: InChI=1S/C31H48O2S2/c1-27(2,3)19-15-21(28(4,5)6)26(33)24(16-19)35-31(13,14)34-20-17-22(29(7,8)9)25(32)23(18-20)30(10,11)12/h15-18,32-33H,1-14H3
• InChIKey: JFBAVBRCJKPJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-2-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-2-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol
• Synonyms: 4-[(3,5-Di-tert-butyl-2-hydroxyphenylthio)isopropylidenethio]-2,6-di-tert-butylphenol; 4'-Deoxy-2'-hydroxy ProbucolDISCONTINUED

Database IDs

• PubChem SID: 162260108
• PubChem CID: 71315487

CALCULATED PROPERTIES

• Acid pKa: 9.899943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 10.569507
• LogD (pH = 7.4): 10.56816
• Log P: 10.569524
• Molar Refractivity: 159.259 cm^3
• Polarizability: 61.956425 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D239700

4’-Deoxy-2’-hydroxy Probucol is an impurity of the antilipemic, Probucol (P755100).