2,6-di-tert-butyl-4-sulfanylphenol

• ChemBase ID: 76566
• Molecular Formular: C14H22OS
• Molecular Mass: 238.38888
• Monoisotopic Mass: 238.13913632
• SMILES: Oc1c(cc(cc1C(C)(C)C)S)C(C)(C)C
• Canonical SMILES: Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3
• InChIKey: NFVMNXZFSKGLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-sulfanylphenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-sulfanylphenol
• Synonyms: 2,6-Di-(tert-butyl)-4-mercaptophenol; 3,5-Di-(tert-butyl)-4-hydroxythiophenol; 2,6-di-tert-butyl-4-sulfanylphenol

Database IDs

• MDL Number: MFCD00551041
• PubChem SID: 162041470
• PubChem CID: 70370

CALCULATED PROPERTIES

• Acid pKa: 6.6786075
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.8262057
• LogD (pH = 7.4): 4.1342845
• Log P: 4.853
• Molar Refractivity: 73.3805 cm^3
• Polarizability: 28.570517 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.32

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%