{cyclopenta[c]thiopyran-5-yl}boronic acid

• ChemBase ID: 811252
• Molecular Formular: C8H7BO2S
• Molecular Mass: 178.01598
• Monoisotopic Mass: 178.02598086
• SMILES: B(O)(O)c1ccc2csccc12
• Canonical SMILES: OB(c1ccc2c1ccsc2)O
• InChI: InChI=1S/C8H7BO2S/c10-9(11)8-2-1-6-5-12-4-3-7(6)8/h1-5,10-11H
• InChIKey: UAOWKQKEWPDIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {cyclopenta[c]thiopyran-5-yl}boronic acid
• IUPAC Traditional name: cyclopenta[c]thiopyran-5-ylboronic acid
• Synonyms: 5-BENZOTHIOPHENEBORONIC ACID

Database IDs

• CAS Number: 845872-49-3

CALCULATED PROPERTIES

• Acid pKa: 8.67424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.311111
• LogD (pH = 7.4): 2.2890143
• Log P: 2.3114
• Molar Refractivity: 44.1595 cm^3
• Polarizability: 19.704254 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%