(thianthren-2-yl)boronic acid

• ChemBase ID: 810322
• Molecular Formular: C12H9BO2S2
• Molecular Mass: 260.13966
• Monoisotopic Mass: 260.01370193
• SMILES: B(O)(O)c1cc2Sc3c(Sc2cc1)cccc3
• Canonical SMILES: OB(c1ccc2c(c1)Sc1c(S2)cccc1)O
• InChI: InChI=1S/C12H9BO2S2/c14-13(15)8-5-6-11-12(7-8)17-10-4-2-1-3-9(10)16-11/h1-7,14-15H
• InChIKey: GCSOJZMPHLRBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (thianthren-2-yl)boronic acid
• IUPAC Traditional name: thianthren-2-ylboronic acid
• Synonyms: THIANTHREN-2-YL BORONIC ACID

Database IDs

• CAS Number: 108847-21-8

CALCULATED PROPERTIES

• Acid pKa: 8.661639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6085024
• LogD (pH = 7.4): 4.5857744
• Log P: 4.6088
• Molar Refractivity: 69.9137 cm^3
• Polarizability: 28.481052 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%