4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 276636
• Molecular Formular: C17H26BNO4S
• Molecular Mass: 351.26864
• Monoisotopic Mass: 351.16755972
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CN2CCS(=O)(=O)CC2)ccc1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H26BNO4S/c1-16(2)17(3,4)23-18(22-16)15-7-5-6-14(12-15)13-19-8-10-24(20,21)11-9-19/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: YZEPLFMCAXGOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 4-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD19382251
• PubChem SID: 164332546
• PubChem CID: 54594279

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4433606
• LogD (pH = 7.4): 2.443992
• Log P: 2.444
• Molar Refractivity: 89.8576 cm^3
• Polarizability: 38.17574 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%