2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 101139
• Molecular Formular: C14H17BO2S
• Molecular Mass: 260.15958
• Monoisotopic Mass: 260.10423118
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2c(scc2)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-5-6-12-10(9-11)7-8-18-12/h5-9H,1-4H3
• InChIKey: YFTHTJAPODJVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 501945-71-7
• MDL Number: MFCD05664405
• PubChem SID: 162088881
• PubChem CID: 2795455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6462
• LogD (pH = 7.4): 4.6462
• Log P: 4.6462
• Molar Refractivity: 69.0532 cm^3
• Polarizability: 30.185783 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%