2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl]-6-methylphenol

• ChemBase ID: 111365
• Molecular Formular: C22H30O2S
• Molecular Mass: 358.5374
• Monoisotopic Mass: 358.1966512
• SMILES: Cc1cc(Sc2cc(c(O)c(C)c2)C(C)(C)C)cc(c1O)C(C)(C)C
• Canonical SMILES: Cc1cc(Sc2cc(C)c(c(c2)C(C)(C)C)O)cc(c1O)C(C)(C)C
• InChI: InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
• InChIKey: YFHKLSPMRRWLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl]-6-methylphenol
• IUPAC Traditional name: 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl]-6-methylphenol
• Synonyms: 4,4'-THIObis(6-tert-BUTYL-o-CRESOL)

Database IDs

• CAS Number: 96-66-2
• EC Number: 202-522-6
• PubChem SID: 162090789
• PubChem CID: 7306

CALCULATED PROPERTIES

• Acid pKa: 9.960751
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.671805
• LogD (pH = 7.4): 7.6706333
• Log P: 7.67182
• Molar Refractivity: 110.118095 cm^3
• Polarizability: 42.294956 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GP3200000

DETAILS

MP Biomedicals - 05218869

MP Biomedicals Rare Chemical collection