2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine

C11H22BrNO2S — CID 102785420

IUPAC2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine
SMILESCCS(=O)(=O)CCCN1CCC(C)C1CBr
InChIInChI=1S/C11H22BrNO2S/c1-3-16(14,15)8-4-6-13-7-5-10(2)11(13)9-12/h10-11H,3-9H2,1-2H3
InChIKeyYIITXUAVVHEBBX-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.92
Rot. Bonds6

About 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine

2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine (PubChem CID 102785420) has the molecular formula C11H22BrNO2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine
PubChem CID102785420
Molecular FormulaC11H22BrNO2S
Molecular Weight312.27 g/mol
Exact Mass311.06
IUPAC Name2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine
SMILESCCS(=O)(=O)CCCN1CCC(C)C1CBr
InChIInChI=1S/C11H22BrNO2S/c1-3-16(14,15)8-4-6-13-7-5-10(2)11(13)9-12/h10-11H,3-9H2,1-2H3
InChIKeyYIITXUAVVHEBBX-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine (CID 102785420) is 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine is CCS(=O)(=O)CCCN1CCC(C)C1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine?
The InChIKey is YIITXUAVVHEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO2S/c1-3-16(14,15)8-4-6-13-7-5-10(2)11(13)9-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine?
2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine has a molecular weight of 312.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-ethylsulfonylpropyl)-3-methylpyrrolidine is sourced from PubChem (CID 102785420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).