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

• ChemBase ID: 283009
• Molecular Formular: C14H21BO2S
• Molecular Mass: 264.19134
• Monoisotopic Mass: 264.13553131
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CSC)ccc1
• Canonical SMILES: CSCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)12-8-6-7-11(9-12)10-18-5/h6-9H,10H2,1-5H3
• InChIKey: INHVOEQSPJORCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane

Database IDs

• MDL Number: MFCD20441718
• PubChem SID: 180668540
• PubChem CID: 54595580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6234
• LogD (pH = 7.4): 4.6234
• Log P: 4.6234
• Molar Refractivity: 73.2086 cm^3
• Polarizability: 30.754951 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.418

Product Information

• Purity: 95%