4-bromo-2-(1,3-dithiolan-2-yl)phenol

• ChemBase ID: 86463
• Molecular Formular: C9H9BrOS2
• Molecular Mass: 277.20116
• Monoisotopic Mass: 275.92781891
• SMILES: S1C(c2cc(ccc2O)Br)SCC1
• Canonical SMILES: Oc1ccc(cc1C1SCCS1)Br
• InChI: InChI=1S/C9H9BrOS2/c10-6-1-2-8(11)7(5-6)9-12-3-4-13-9/h1-2,5,9,11H,3-4H2
• InChIKey: DFSLMGQWCGFHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175276-78-5
• MDL Number: MFCD00276992
• PubChem SID: 162073579
• PubChem CID: 4414513

CALCULATED PROPERTIES

• Acid pKa: 8.699392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5044093
• LogD (pH = 7.4): 3.4835515
• Log P: 3.504682
• Molar Refractivity: 63.5451 cm^3
• Polarizability: 24.642899 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true