2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine

C9H18BrNO2S — CID 164645244

IUPAC2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine
SMILESCC1CCCN(S(C)(=O)=O)C1CCBr
InChIInChI=1S/C9H18BrNO2S/c1-8-4-3-7-11(14(2,12)13)9(8)5-6-10/h8-9H,3-7H2,1-2H3
InChIKeyCOZBKLALNOYLAD-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.83
Rot. Bonds3

About 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine

2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine (PubChem CID 164645244) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine
PubChem CID164645244
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine
SMILESCC1CCCN(S(C)(=O)=O)C1CCBr
InChIInChI=1S/C9H18BrNO2S/c1-8-4-3-7-11(14(2,12)13)9(8)5-6-10/h8-9H,3-7H2,1-2H3
InChIKeyCOZBKLALNOYLAD-UHFFFAOYSA-N
XLogP1.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropyl)-1-methylsulfonylpyrrolidine
CID 80675195
1-(bromomethylsulfonyl)-2,3-dimethylpiperidine
CID 83085659
1-methylsulfonyl-2-propylpyrrolidine
CID 59852648
2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82843290
[(2R,3R)-1-(azepan-1-ylsulfonyl)-3-methylpiperidin-2-yl]methanamine
CID 124835693
1-methylsulfonylpyrrolidin-2-amine;hydrochloride
CID 66846501
1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine
CID 80673852
1-(chloromethylsulfonyl)-2,3-dimethylpiperidine
CID 63666234
[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661066
2-(1-methylsulfonylpiperidin-2-yl)ethanol
CID 60956631
2-(aminomethyl)-N,N-diethyl-3-methylpiperidine-1-sulfonamide;hydrochloride
CID 119984924
[3-methyl-1-(2-methylpiperidin-1-yl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119984879

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine?
The IUPAC name of 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine (CID 164645244) is 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine.
What is the SMILES notation for 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine?
The canonical SMILES for 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine is CC1CCCN(S(C)(=O)=O)C1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine?
The InChIKey is COZBKLALNOYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-8-4-3-7-11(14(2,12)13)9(8)5-6-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine?
2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine has a molecular weight of 284.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-3-methyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 164645244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).