(5-tert-butylthiophen-3-yl)boronic acid

• ChemBase ID: 801581
• Molecular Formular: C8H13BO2S
• Molecular Mass: 184.06362
• Monoisotopic Mass: 184.07293106
• SMILES: B(O)(O)c1csc(c1)C(C)(C)C
• Canonical SMILES: OB(c1csc(c1)C(C)(C)C)O
• InChI: InChI=1S/C8H13BO2S/c1-8(2,3)7-4-6(5-12-7)9(10)11/h4-5,10-11H,1-3H3
• InChIKey: HDUCAKSUPKWLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 5-tert-butylthiophen-3-ylboronic acid
• Synonyms: 5-TERT-BUTYLTHIOPHENE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.446732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.089112
• LogD (pH = 7.4): 3.0524466
• Log P: 3.0896
• Molar Refractivity: 46.1593 cm^3
• Polarizability: 19.489887 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%