3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine

C9H18BrNO2S — CID 114800434

IUPAC3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine
SMILESCS(=O)(=O)CCN1CCC(CCBr)C1
InChIInChI=1S/C9H18BrNO2S/c1-14(12,13)7-6-11-5-3-9(8-11)2-4-10/h9H,2-8H2,1H3
InChIKeyMKFSUPBLOKJPRY-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.14
Rot. Bonds5

About 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine

3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine (PubChem CID 114800434) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine
PubChem CID114800434
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine
SMILESCS(=O)(=O)CCN1CCC(CCBr)C1
InChIInChI=1S/C9H18BrNO2S/c1-14(12,13)7-6-11-5-3-9(8-11)2-4-10/h9H,2-8H2,1H3
InChIKeyMKFSUPBLOKJPRY-UHFFFAOYSA-N
XLogP1.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.14
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

3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
CID 114800350
4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine
CID 114800432
3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 114800427
[4-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
CID 86283431
3-[(4-methylpiperidin-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine
CID 122132509
1-(2-methylsulfonylethyl)azepan-3-amine
CID 84686145
3-(2-bromoethyl)-1-(cyclobutylmethyl)pyrrolidine
CID 114800298
1-butyl-3-propylpyrrolidine;methanesulfonic acid
CID 175583831
4-(3-ethyloctyl)-1-(2-methylsulfonylethyl)piperidine
CID 129254179
2-[1-(3-ethylsulfonylpropyl)pyrrolidin-3-yl]ethanamine
CID 114802608
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine (CID 114800434) is 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine is CS(=O)(=O)CCN1CCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine?
The InChIKey is MKFSUPBLOKJPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-14(12,13)7-6-11-5-3-9(8-11)2-4-10/h9H,2-8H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine?
3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine has a molecular weight of 284.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine is sourced from PubChem (CID 114800434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).