2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 293300
• Molecular Formular: C11H19BO2S
• Molecular Mass: 226.14336
• Monoisotopic Mass: 226.11988125
• SMILES: CC1(C)C(C)(C)OB(C2=CCSCC2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCSCC1
• InChI: InChI=1S/C11H19BO2S/c1-10(2)11(3,4)14-12(13-10)9-5-7-15-8-6-9/h5H,6-8H2,1-4H3
• InChIKey: QZVRTORVCKGPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3,6-Dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 862129-81-5
• MDL Number: MFCD10700154
• PubChem SID: 180678831
• PubChem CID: 46739735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.595
• LogD (pH = 7.4): 2.595
• Log P: 2.595
• Molar Refractivity: 61.6612 cm^3
• Polarizability: 25.72398 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%