2-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}ethan-1-ol

• ChemBase ID: 268724
• Molecular Formular: C9H10BrFOS
• Molecular Mass: 265.1425032
• Monoisotopic Mass: 263.96197616
• SMILES: c1(c(ccc(c1)Br)CSCCO)F
• Canonical SMILES: OCCSCc1ccc(cc1F)Br
• InChI: InChI=1S/C9H10BrFOS/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5,12H,3-4,6H2
• InChIKey: RLASJBLHTLTSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}ethanol
• Synonyms: 2-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}ethan-1-ol

Database IDs

• MDL Number: MFCD12180167
• PubChem SID: 164324634
• PubChem CID: 43416977

CALCULATED PROPERTIES

• Acid pKa: 15.541214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8059418
• LogD (pH = 7.4): 2.8059418
• Log P: 2.8059418
• Molar Refractivity: 57.8882 cm^3
• Polarizability: 22.09741 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%