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

C13H20BNO2S — CID 119030936

IUPAC4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCSc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H20BNO2S/c1-9-7-11(18-6)15-8-10(9)14-16-12(2,3)13(4,5)17-14/h7-8H,1-6H3
InChIKeyQXFZJDNQLTZSCF-UHFFFAOYSA-N
MW265.19 g/mol
LogP2.41
Rot. Bonds2

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

4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 119030936) has the molecular formula C13H20BNO2S and a molecular weight of 265.19 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID119030936
Molecular FormulaC13H20BNO2S
Molecular Weight265.19 g/mol
Exact Mass265.13
IUPAC Name4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCSc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H20BNO2S/c1-9-7-11(18-6)15-8-10(9)14-16-12(2,3)13(4,5)17-14/h7-8H,1-6H3
InChIKeyQXFZJDNQLTZSCF-UHFFFAOYSA-N
XLogP2.41
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 119030936) is 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CSc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is QXFZJDNQLTZSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2S/c1-9-7-11(18-6)15-8-10(9)14-16-12(2,3)13(4,5)17-14/h7-8H,1-6H3.
What are the key properties of 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 265.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 119030936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).