2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C13H20BNO4S — CID 118798090

IUPAC2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nc(S(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BNO4S/c1-9-10(7-8-11(15-9)20(6,16)17)14-18-12(2,3)13(4,5)19-14/h7-8H,1-6H3
InChIKeyGCUYTWOJQFRCMQ-UHFFFAOYSA-N
MW297.19 g/mol
LogP1.09
Rot. Bonds2

About 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 118798090) has the molecular formula C13H20BNO4S and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID118798090
Molecular FormulaC13H20BNO4S
Molecular Weight297.19 g/mol
Exact Mass297.12
IUPAC Name2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nc(S(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BNO4S/c1-9-10(7-8-11(15-9)20(6,16)17)14-18-12(2,3)13(4,5)19-14/h7-8H,1-6H3
InChIKeyGCUYTWOJQFRCMQ-UHFFFAOYSA-N
XLogP1.09
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 118798090) is 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1nc(S(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is GCUYTWOJQFRCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4S/c1-9-10(7-8-11(15-9)20(6,16)17)14-18-12(2,3)13(4,5)19-14/h7-8H,1-6H3.
What are the key properties of 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 297.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 118798090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).