2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C17H28BNO5S — CID 155639850

IUPAC2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)COc1ncc(CS(C)(=O)=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H28BNO5S/c1-12(2)10-22-15-14(8-13(9-19-15)11-25(7,20)21)18-23-16(3,4)17(5,6)24-18/h8-9,12H,10-11H2,1-7H3
InChIKeyOLFFLAKTPKGLES-UHFFFAOYSA-N
MW369.29 g/mol
LogP1.96
Rot. Bonds6

About 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 155639850) has the molecular formula C17H28BNO5S and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID155639850
Molecular FormulaC17H28BNO5S
Molecular Weight369.29 g/mol
Exact Mass369.18
IUPAC Name2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)COc1ncc(CS(C)(=O)=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H28BNO5S/c1-12(2)10-22-15-14(8-13(9-19-15)11-25(7,20)21)18-23-16(3,4)17(5,6)24-18/h8-9,12H,10-11H2,1-7H3
InChIKeyOLFFLAKTPKGLES-UHFFFAOYSA-N
XLogP1.96
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 155639850) is 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)COc1ncc(CS(C)(=O)=O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is OLFFLAKTPKGLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO5S/c1-12(2)10-22-15-14(8-13(9-19-15)11-25(7,20)21)18-23-16(3,4)17(5,6)24-18/h8-9,12H,10-11H2,1-7H3.
What are the key properties of 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 369.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 155639850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).