2-bromo-3-(3-methylsulfonylpropoxy)pyridine

C9H12BrNO3S — CID 63239076

IUPAC2-bromo-3-(3-methylsulfonylpropoxy)pyridine
SMILESCS(=O)(=O)CCCOc1cccnc1Br
InChIInChI=1S/C9H12BrNO3S/c1-15(12,13)7-3-6-14-8-4-2-5-11-9(8)10/h2,4-5H,3,6-7H2,1H3
InChIKeyIBMYKGPBPMIKRR-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.66
Rot. Bonds5

About 2-bromo-3-(3-methylsulfonylpropoxy)pyridine

2-bromo-3-(3-methylsulfonylpropoxy)pyridine (PubChem CID 63239076) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 2-bromo-3-(3-methylsulfonylpropoxy)pyridine.

Molecular Properties

Compound Name2-bromo-3-(3-methylsulfonylpropoxy)pyridine
PubChem CID63239076
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name2-bromo-3-(3-methylsulfonylpropoxy)pyridine
SMILESCS(=O)(=O)CCCOc1cccnc1Br
InChIInChI=1S/C9H12BrNO3S/c1-15(12,13)7-3-6-14-8-4-2-5-11-9(8)10/h2,4-5H,3,6-7H2,1H3
InChIKeyIBMYKGPBPMIKRR-UHFFFAOYSA-N
XLogP1.66
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-3-pyridinyl)oxy]ethanol
CID 22036263
2-bromo-3-(3-methoxy-3-methylbutoxy)pyridine
CID 102975066
2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
CID 114320876
5-bromo-2-(3-methylsulfonylpropoxy)pyridine
CID 119086341
2-bromo-3-[2-(4-methoxyphenoxy)ethoxy]pyridine
CID 62047657
3-[(2-bromo-3-pyridinyl)oxy]-N-methylpropanamide
CID 65101915
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
2-bromo-3-(3-pyridin-3-ylpropoxy)pyridine
CID 23506266
2-bromo-3-[(2-methylpropan-2-yl)oxy]pyridine
CID 10585519
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319785
2-bromo-3-[2-(3-bromophenoxy)ethoxy]pyridine
CID 62047656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-methylsulfonylpropoxy)pyridine?
The IUPAC name of 2-bromo-3-(3-methylsulfonylpropoxy)pyridine (CID 63239076) is 2-bromo-3-(3-methylsulfonylpropoxy)pyridine.
What is the SMILES notation for 2-bromo-3-(3-methylsulfonylpropoxy)pyridine?
The canonical SMILES for 2-bromo-3-(3-methylsulfonylpropoxy)pyridine is CS(=O)(=O)CCCOc1cccnc1Br.
What is the InChIKey of 2-bromo-3-(3-methylsulfonylpropoxy)pyridine?
The InChIKey is IBMYKGPBPMIKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-15(12,13)7-3-6-14-8-4-2-5-11-9(8)10/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 2-bromo-3-(3-methylsulfonylpropoxy)pyridine?
2-bromo-3-(3-methylsulfonylpropoxy)pyridine has a molecular weight of 294.17 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-methylsulfonylpropoxy)pyridine is sourced from PubChem (CID 63239076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).