[4-(propan-2-ylsulfanyl)phenyl]boronic acid

• ChemBase ID: 64575
• Molecular Formular: C9H13BO2S
• Molecular Mass: 196.07432
• Monoisotopic Mass: 196.07293106
• SMILES: B(c1ccc(SC(C)C)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)SC(C)C)O
• InChI: InChI=1S/C9H13BO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: FYJDSWBEPMIWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-ylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(isopropylsulfanyl)phenylboronic acid
• Synonyms: 4-(Isopropylthio)benzeneboronic acid; 4-Isopropylthiophenylboronic acid

Database IDs

• CAS Number: 380427-38-3
• MDL Number: MFCD03411947
• PubChem SID: 162030314
• PubChem CID: 2773483

CALCULATED PROPERTIES

• Acid pKa: 8.756394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8354607
• LogD (pH = 7.4): 2.817093
• Log P: 2.8357
• Molar Refractivity: 52.6282 cm^3
• Polarizability: 22.104925 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%