2,6-di-tert-butyl-4-(1,3-dithiolan-2-yl)phenol

• ChemBase ID: 86486
• Molecular Formular: C17H26OS2
• Molecular Mass: 310.51774
• Monoisotopic Mass: 310.14250745
• SMILES: S1C(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)SCC1
• Canonical SMILES: CC(c1cc(cc(c1O)C(C)(C)C)C1SCCS1)(C)C
• InChI: InChI=1S/C17H26OS2/c1-16(2,3)12-9-11(15-19-7-8-20-15)10-13(14(12)18)17(4,5)6/h9-10,15,18H,7-8H2,1-6H3
• InChIKey: MPYJIYVVUHAZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-(1,3-dithiolan-2-yl)phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-(1,3-dithiolan-2-yl)phenol
• Synonyms: 2,6-di(tert-butyl)-4-(1,3-dithiolan-2-yl)phenol

Database IDs

• MDL Number: MFCD00098365
• PubChem SID: 162073602
• PubChem CID: 2799043

CALCULATED PROPERTIES

• Polarizability: 36.452927 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 10.731128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.8260393
• LogD (pH = 7.4): 5.8258405
• Log P: 5.8260417
• Molar Refractivity: 93.2541 cm^3