2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine

C13H12BrNO2S — CID 22058358

IUPAC2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine
SMILESCc1cnc(Br)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C13H12BrNO2S/c1-9-6-12(13(14)15-8-9)10-4-3-5-11(7-10)18(2,16)17/h3-8H,1-2H3
InChIKeyMDNQTSFREJHZCV-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.22
Rot. Bonds2

About 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine

2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine (PubChem CID 22058358) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine.

Molecular Properties

Compound Name2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine
PubChem CID22058358
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine
SMILESCc1cnc(Br)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C13H12BrNO2S/c1-9-6-12(13(14)15-8-9)10-4-3-5-11(7-10)18(2,16)17/h3-8H,1-2H3
InChIKeyMDNQTSFREJHZCV-UHFFFAOYSA-N
XLogP3.22
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine?
The IUPAC name of 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine (CID 22058358) is 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine.
What is the SMILES notation for 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine?
The canonical SMILES for 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine is Cc1cnc(Br)c(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine?
The InChIKey is MDNQTSFREJHZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-9-6-12(13(14)15-8-9)10-4-3-5-11(7-10)18(2,16)17/h3-8H,1-2H3.
What are the key properties of 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine?
2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine has a molecular weight of 326.22 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine is sourced from PubChem (CID 22058358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).