(5-methylthiophen-3-yl)boronic acid

• ChemBase ID: 801579
• Molecular Formular: C5H7BO2S
• Molecular Mass: 141.98388
• Monoisotopic Mass: 142.02598086
• SMILES: B(O)(O)c1csc(c1)C
• Canonical SMILES: Cc1scc(c1)B(O)O
• InChI: InChI=1S/C5H7BO2S/c1-4-2-5(3-9-4)6(7)8/h2-3,7-8H,1H3
• InChIKey: HSHOUTSJZHTVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 5-methylthiophen-3-ylboronic acid
• Synonyms: 5-METHYLTHIOPHENE-3-BORONIC ACID

Database IDs

• CAS Number: 930303-82-5

CALCULATED PROPERTIES

• Acid pKa: 8.460882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9291276
• LogD (pH = 7.4): 1.8935897
• Log P: 1.9296
• Molar Refractivity: 32.7656 cm^3
• Polarizability: 13.986935 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%