3-(2-chloroethyl)-1-methylsulfonylpyrrolidine

C7H14ClNO2S — CID 114801936

IUPAC3-(2-chloroethyl)-1-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C7H14ClNO2S/c1-12(10,11)9-5-3-7(6-9)2-4-8/h7H,2-6H2,1H3
InChIKeyVIKBERWRTXLMQS-UHFFFAOYSA-N
MW211.71 g/mol
LogP0.90
Rot. Bonds3

About 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine

3-(2-chloroethyl)-1-methylsulfonylpyrrolidine (PubChem CID 114801936) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-methylsulfonylpyrrolidine
PubChem CID114801936
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name3-(2-chloroethyl)-1-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C7H14ClNO2S/c1-12(10,11)9-5-3-7(6-9)2-4-8/h7H,2-6H2,1H3
InChIKeyVIKBERWRTXLMQS-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-1-(difluoromethylsulfonyl)-3-methylpyrrolidine
CID 102788524
3-(2-Chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine
CID 114801860
3-Chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine
CID 130825996
4-(Chloromethyl)-1-(methylsulfonyl)piperidine
CID 28347531
2-(2-Chloroethyl)-1-methylsulfonylpyrrolidine
CID 69815932
(2S)-2-(chloromethyl)-1-methylsulfonylpyrrolidine
CID 28347799
2-(Chloromethyl)-1-methylsulfonylpyrrolidine
CID 63397556
3-(Chloromethyl)-1-methanesulfonylpyrrolidine
CID 63400760
3-(Chloromethyl)-1-ethylsulfonylpyrrolidine
CID 63400845
2-(5-Chloro-3-methylpentyl)-1,2-thiazolidine 1,1-dioxide
CID 65667030
N-[(3-chlorocyclobutyl)methyl]-N-methylmethanesulfonamide
CID 65990219
3-(Chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine
CID 82842487

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine (CID 114801936) is 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine is CS(=O)(=O)N1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine?
The InChIKey is VIKBERWRTXLMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-12(10,11)9-5-3-7(6-9)2-4-8/h7H,2-6H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine?
3-(2-chloroethyl)-1-methylsulfonylpyrrolidine has a molecular weight of 211.71 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 114801936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).