[5-(methylsulfanyl)thiophen-2-yl]boronic acid

• ChemBase ID: 812122
• Molecular Formular: C5H7BO2S2
• Molecular Mass: 174.04888
• Monoisotopic Mass: 173.99805186
• SMILES: B(O)(O)c1sc(cc1)SC
• Canonical SMILES: CSc1ccc(s1)B(O)O
• InChI: InChI=1S/C5H7BO2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3,7-8H,1H3
• InChIKey: VJIBVVHZWZYSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methylsulfanyl)thiophen-2-yl]boronic acid
• IUPAC Traditional name: 5-(methylsulfanyl)thiophen-2-ylboronic acid
• Synonyms: 5-(METHYLSULFANYL)-2-THIENYLBORONIC ACID

Database IDs

• CAS Number: 499769-93-6

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.8120898
• LogD (pH = 7.4): 1.7136444
• Log P: 1.8135
• Molar Refractivity: 38.788 cm^3
• Polarizability: 17.1287 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.9854474
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Product Information

• Purity: 98%