4-bromo-2-(2-methylsulfonylpropyl)pyridine

C9H12BrNO2S — CID 70819111

IUPAC4-bromo-2-(2-methylsulfonylpropyl)pyridine
SMILESCC(Cc1cc(Br)ccn1)S(C)(=O)=O
InChIInChI=1S/C9H12BrNO2S/c1-7(14(2,12)13)5-9-6-8(10)3-4-11-9/h3-4,6-7H,5H2,1-2H3
InChIKeyVSZWDOQKANQTPK-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.82
Rot. Bonds3

About 4-bromo-2-(2-methylsulfonylpropyl)pyridine

4-bromo-2-(2-methylsulfonylpropyl)pyridine (PubChem CID 70819111) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-bromo-2-(2-methylsulfonylpropyl)pyridine.

Molecular Properties

Compound Name4-bromo-2-(2-methylsulfonylpropyl)pyridine
PubChem CID70819111
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name4-bromo-2-(2-methylsulfonylpropyl)pyridine
SMILESCC(Cc1cc(Br)ccn1)S(C)(=O)=O
InChIInChI=1S/C9H12BrNO2S/c1-7(14(2,12)13)5-9-6-8(10)3-4-11-9/h3-4,6-7H,5H2,1-2H3
InChIKeyVSZWDOQKANQTPK-UHFFFAOYSA-N
XLogP1.82
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylsulfonylpropyl)pyridine?
The IUPAC name of 4-bromo-2-(2-methylsulfonylpropyl)pyridine (CID 70819111) is 4-bromo-2-(2-methylsulfonylpropyl)pyridine.
What is the SMILES notation for 4-bromo-2-(2-methylsulfonylpropyl)pyridine?
The canonical SMILES for 4-bromo-2-(2-methylsulfonylpropyl)pyridine is CC(Cc1cc(Br)ccn1)S(C)(=O)=O.
What is the InChIKey of 4-bromo-2-(2-methylsulfonylpropyl)pyridine?
The InChIKey is VSZWDOQKANQTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-7(14(2,12)13)5-9-6-8(10)3-4-11-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4-bromo-2-(2-methylsulfonylpropyl)pyridine?
4-bromo-2-(2-methylsulfonylpropyl)pyridine has a molecular weight of 278.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylsulfonylpropyl)pyridine is sourced from PubChem (CID 70819111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).