2-(chloromethyl)-1-methylsulfonylpyrrolidine

C6H12ClNO2S — CID 63397556

IUPAC2-(chloromethyl)-1-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)N1CCCC1CCl
InChIInChI=1S/C6H12ClNO2S/c1-11(9,10)8-4-2-3-6(8)5-7/h6H,2-5H2,1H3
InChIKeyYAGLZSQOKZQLBS-UHFFFAOYSA-N
MW197.69 g/mol
LogP0.65
Rot. Bonds2

About 2-(chloromethyl)-1-methylsulfonylpyrrolidine

2-(chloromethyl)-1-methylsulfonylpyrrolidine (PubChem CID 63397556) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-methylsulfonylpyrrolidine
PubChem CID63397556
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC Name2-(chloromethyl)-1-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)N1CCCC1CCl
InChIInChI=1S/C6H12ClNO2S/c1-11(9,10)8-4-2-3-6(8)5-7/h6H,2-5H2,1H3
InChIKeyYAGLZSQOKZQLBS-UHFFFAOYSA-N
XLogP0.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 50.65
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 2-(chloromethyl)-1-methylsulfonylpyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-methylsulfonylpyrrolidine (CID 63397556) is 2-(chloromethyl)-1-methylsulfonylpyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-methylsulfonylpyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-methylsulfonylpyrrolidine is CS(=O)(=O)N1CCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-methylsulfonylpyrrolidine?
The InChIKey is YAGLZSQOKZQLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2S/c1-11(9,10)8-4-2-3-6(8)5-7/h6H,2-5H2,1H3.
What are the key properties of 2-(chloromethyl)-1-methylsulfonylpyrrolidine?
2-(chloromethyl)-1-methylsulfonylpyrrolidine has a molecular weight of 197.69 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 63397556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).