1-(bromomethylsulfonyl)-3-methylpyrrolidine

C6H12BrNO2S — CID 83085439

IUPAC1-(bromomethylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)CBr)C1
InChIInChI=1S/C6H12BrNO2S/c1-6-2-3-8(4-6)11(9,10)5-7/h6H,2-5H2,1H3
InChIKeyAKDMRGTXSVJVIB-UHFFFAOYSA-N
MW242.14 g/mol
LogP1.01
Rot. Bonds2

About 1-(bromomethylsulfonyl)-3-methylpyrrolidine

1-(bromomethylsulfonyl)-3-methylpyrrolidine (PubChem CID 83085439) has the molecular formula C6H12BrNO2S and a molecular weight of 242.14 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-3-methylpyrrolidine
PubChem CID83085439
Molecular FormulaC6H12BrNO2S
Molecular Weight242.14 g/mol
Exact Mass240.98
IUPAC Name1-(bromomethylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)CBr)C1
InChIInChI=1S/C6H12BrNO2S/c1-6-2-3-8(4-6)11(9,10)5-7/h6H,2-5H2,1H3
InChIKeyAKDMRGTXSVJVIB-UHFFFAOYSA-N
XLogP1.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-3-methylpyrrolidine?
The IUPAC name of 1-(bromomethylsulfonyl)-3-methylpyrrolidine (CID 83085439) is 1-(bromomethylsulfonyl)-3-methylpyrrolidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-3-methylpyrrolidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-3-methylpyrrolidine is CC1CCN(S(=O)(=O)CBr)C1.
What is the InChIKey of 1-(bromomethylsulfonyl)-3-methylpyrrolidine?
The InChIKey is AKDMRGTXSVJVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2S/c1-6-2-3-8(4-6)11(9,10)5-7/h6H,2-5H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)-3-methylpyrrolidine?
1-(bromomethylsulfonyl)-3-methylpyrrolidine has a molecular weight of 242.14 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-3-methylpyrrolidine is sourced from PubChem (CID 83085439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).