4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine

C12H18BrNO2S — CID 66453084

IUPAC4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine
SMILESCC(c1ccncc1)C(Br)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H18BrNO2S/c1-9(10-5-7-14-8-6-10)11(13)12(2,3)17(4,15)16/h5-9,11H,1-4H3
InChIKeyOGQFZQSXOWBFSE-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.77
Rot. Bonds4

About 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine

4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine (PubChem CID 66453084) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine.

Molecular Properties

Compound Name4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine
PubChem CID66453084
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine
SMILESCC(c1ccncc1)C(Br)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H18BrNO2S/c1-9(10-5-7-14-8-6-10)11(13)12(2,3)17(4,15)16/h5-9,11H,1-4H3
InChIKeyOGQFZQSXOWBFSE-UHFFFAOYSA-N
XLogP2.77
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine
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4-(1-bromo-1-phenylpropan-2-yl)pyridine
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[(1S)-1-pyridin-4-ylethyl] methanesulfonate
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3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
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4-(4-bromo-3-methylbutan-2-yl)pyridine
CID 83929850
4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine
CID 129396706
4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine
CID 66454386
4-[methylsulfonyl(phenyl)methyl]pyridine
CID 11543303
2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid
CID 174364561
1-(3-bromo-5-methylphenyl)-2-pyridin-4-ylpropan-1-amine
CID 113460863
methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
CID 117246575

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine?
The IUPAC name of 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine (CID 66453084) is 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine.
What is the SMILES notation for 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine?
The canonical SMILES for 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine is CC(c1ccncc1)C(Br)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine?
The InChIKey is OGQFZQSXOWBFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-9(10-5-7-14-8-6-10)11(13)12(2,3)17(4,15)16/h5-9,11H,1-4H3.
What are the key properties of 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine?
4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine has a molecular weight of 320.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine is sourced from PubChem (CID 66453084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).