4,4,5,5-tetramethyl-2-[4-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 812342
• Molecular Formular: C13H19BO2S
• Molecular Mass: 250.16476
• Monoisotopic Mass: 250.11988125
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO2S/c1-12(2)13(3,4)16-14(15-12)10-6-8-11(17-5)9-7-10/h6-9H,1-5H3
• InChIKey: QECMXXYJBBIFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[4-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[4-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4-(METHYLTHIO)PHENYLBORONIC ACID PINACOLATE

Database IDs

• CAS Number: 190788-58-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5557
• LogD (pH = 7.4): 4.5557
• Log P: 4.5557
• Molar Refractivity: 68.472 cm^3
• Polarizability: 28.895584 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%