3-bromo-1-ethylsulfonylpyrrolidine

C6H12BrNO2S — CID 80666889

IUPAC3-bromo-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C6H12BrNO2S/c1-2-11(9,10)8-4-3-6(7)5-8/h6H,2-5H2,1H3
InChIKeyVPCKVVPFXHJPTJ-UHFFFAOYSA-N
MW242.14 g/mol
LogP0.81
Rot. Bonds2

About 3-bromo-1-ethylsulfonylpyrrolidine

3-bromo-1-ethylsulfonylpyrrolidine (PubChem CID 80666889) has the molecular formula C6H12BrNO2S and a molecular weight of 242.14 g/mol. Its IUPAC name is 3-bromo-1-ethylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-ethylsulfonylpyrrolidine
PubChem CID80666889
Molecular FormulaC6H12BrNO2S
Molecular Weight242.14 g/mol
Exact Mass240.98
IUPAC Name3-bromo-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C6H12BrNO2S/c1-2-11(9,10)8-4-3-6(7)5-8/h6H,2-5H2,1H3
InChIKeyVPCKVVPFXHJPTJ-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-1-ethylsulfonylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-ethylsulfonylpyrrolidine?
The IUPAC name of 3-bromo-1-ethylsulfonylpyrrolidine (CID 80666889) is 3-bromo-1-ethylsulfonylpyrrolidine.
What is the SMILES notation for 3-bromo-1-ethylsulfonylpyrrolidine?
The canonical SMILES for 3-bromo-1-ethylsulfonylpyrrolidine is CCS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-ethylsulfonylpyrrolidine?
The InChIKey is VPCKVVPFXHJPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2S/c1-2-11(9,10)8-4-3-6(7)5-8/h6H,2-5H2,1H3.
What are the key properties of 3-bromo-1-ethylsulfonylpyrrolidine?
3-bromo-1-ethylsulfonylpyrrolidine has a molecular weight of 242.14 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-ethylsulfonylpyrrolidine is sourced from PubChem (CID 80666889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).