{3-[(methylsulfanyl)methyl]phenyl}boronic acid

• ChemBase ID: 245433
• Molecular Formular: C8H11BO2S
• Molecular Mass: 182.04774
• Monoisotopic Mass: 182.05728099
• SMILES: B(c1cc(CSC)ccc1)(O)O
• Canonical SMILES: CSCc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H11BO2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5,10-11H,6H2,1H3
• InChIKey: CMGUNBLXFYIALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(methylsulfanyl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]phenylboronic acid
• Synonyms: {3-[(methylsulfanyl)methyl]phenyl}boronic acid

Database IDs

• MDL Number: MFCD14687401
• PubChem SID: 164301343
• PubChem CID: 61534698

CALCULATED PROPERTIES

• Acid pKa: 8.734779
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3625486
• LogD (pH = 7.4): 2.3432646
• Log P: 2.3628
• Molar Refractivity: 48.099 cm^3
• Polarizability: 20.274418 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%