[5-(propan-2-yl)thiophen-3-yl]boronic acid

• ChemBase ID: 801580
• Molecular Formular: C7H11BO2S
• Molecular Mass: 170.03704
• Monoisotopic Mass: 170.05728099
• SMILES: B(O)(O)c1csc(c1)C(C)C
• Canonical SMILES: CC(c1scc(c1)B(O)O)C
• InChI: InChI=1S/C7H11BO2S/c1-5(2)7-3-6(4-11-7)8(9)10/h3-5,9-10H,1-2H3
• InChIKey: OPCUAUUHJZLLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)thiophen-3-yl]boronic acid
• IUPAC Traditional name: 5-isopropylthiophen-3-ylboronic acid
• Synonyms: 5-ISOPROPYLTHIOPHENE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.451424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6559172
• LogD (pH = 7.4): 2.6196294
• Log P: 2.6564
• Molar Refractivity: 41.7612 cm^3
• Polarizability: 17.653322 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%