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

• ChemBase ID: 138736
• Molecular Formular: C22H30O2S
• Molecular Mass: 358.5374
• Monoisotopic Mass: 358.1966512
• SMILES: Cc1cc(c(cc1Sc1cc(c(cc1C)O)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C
• InChI: InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3
• InChIKey: HXIQYSLFEXIOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl]-5-methylphenol
• IUPAC Traditional name: 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl]-5-methylphenol
• Synonyms: 4,4′-Thiobis(2-tert-butyl-5-methylphenol); 5-tert-Butyl-4-hydroxy-2-methylphenyl sulfide; 4,4'-Thiobis(2-(tert-butyl)-5-methylphenol); 4,4′-硫代双(2-叔丁基-5-甲基苯酚); 5-叔丁基-4-羟基-2-甲基苯硫醚

Database IDs

• CAS Number: 96-69-5
• EC Number: 202-525-2
• MDL Number: MFCD00026287
• PubChem SID: 162232987
• PubChem CID: 7308

CALCULATED PROPERTIES

• Acid pKa: 9.690151
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.671792
• LogD (pH = 7.4): 7.669609
• Log P: 7.67182
• Molar Refractivity: 110.1181 cm^3
• Polarizability: 42.2932 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)

Safety Information

• RTECS: GP3150000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%
• Linear Formula: [(CH3)3CC6H2(CH3)OH]2S