1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethan-1-one

• ChemBase ID: 290825
• Molecular Formular: C12H17BO3S
• Molecular Mass: 252.13758
• Monoisotopic Mass: 252.0991458
• SMILES: CC(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CC(=O)c1csc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BO3S/c1-8(14)9-6-10(17-7-9)13-15-11(2,3)12(4,5)16-13/h6-7H,1-5H3
• InChIKey: QCPVPRWNCWSFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethanone
• Synonyms: 1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl)ethanone

Database IDs

• CAS Number: 1040281-85-3
• PubChem SID: 180676356
• PubChem CID: 53216811

CALCULATED PROPERTIES

• Acid pKa: 15.450347
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8028
• LogD (pH = 7.4): 2.8028
• Log P: 2.8028
• Molar Refractivity: 62.3816 cm^3
• Polarizability: 26.425793 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%