[5-(propan-2-yl)-1-benzothiophen-2-yl]boronic acid

• ChemBase ID: 266779
• Molecular Formular: C11H13BO2S
• Molecular Mass: 220.09572
• Monoisotopic Mass: 220.07293106
• SMILES: c1(sc2c(c1)cc(cc2)C(C)C)B(O)O
• Canonical SMILES: CC(c1ccc2c(c1)cc(s2)B(O)O)C
• InChI: InChI=1S/C11H13BO2S/c1-7(2)8-3-4-10-9(5-8)6-11(15-10)12(13)14/h3-7,13-14H,1-2H3
• InChIKey: YYIBNLRWBLXQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-1-benzothiophen-2-yl]boronic acid
• IUPAC Traditional name: 5-isopropyl-1-benzothiophen-2-ylboronic acid
• Synonyms: [5-(propan-2-yl)-1-benzothiophen-2-yl]boranediol

Database IDs

• MDL Number: MFCD16699453
• PubChem SID: 164322689
• PubChem CID: 62277236

CALCULATED PROPERTIES

• Acid pKa: 7.9148283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5024414
• LogD (pH = 7.4): 3.3887603
• Log P: 3.5041
• Molar Refractivity: 57.2943 cm^3
• Polarizability: 25.170177 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.052

Product Information

• Purity: 95%