2,6-dibromo-4-(1,3-dithiolan-2-yl)phenol

• ChemBase ID: 86487
• Molecular Formular: C9H8Br2OS2
• Molecular Mass: 356.09722
• Monoisotopic Mass: 353.83833088
• SMILES: Oc1c(cc(cc1Br)C1SCCS1)Br
• Canonical SMILES: Brc1cc(cc(c1O)Br)C1SCCS1
• InChI: InChI=1S/C9H8Br2OS2/c10-6-3-5(4-7(11)8(6)12)9-13-1-2-14-9/h3-4,9,12H,1-2H2
• InChIKey: XPGFLOLINYWQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662615
• PubChem SID: 162073603
• PubChem CID: 2743493

CALCULATED PROPERTIES

• Acid pKa: 6.731477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2488647
• LogD (pH = 7.4): 3.5358474
• Log P: 4.2734346
• Molar Refractivity: 71.1679 cm^3
• Polarizability: 27.656445 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true