2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine

C9H18ClNO2S — CID 63387597

IUPAC2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine
SMILESCS(=O)(=O)CCCN1CCCC1CCl
InChIInChI=1S/C9H18ClNO2S/c1-14(12,13)7-3-6-11-5-2-4-9(11)8-10/h9H,2-8H2,1H3
InChIKeyOGZQKIHSNCWHTE-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.12
Rot. Bonds5

About 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine

2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine (PubChem CID 63387597) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine
PubChem CID63387597
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine
SMILESCS(=O)(=O)CCCN1CCCC1CCl
InChIInChI=1S/C9H18ClNO2S/c1-14(12,13)7-3-6-11-5-2-4-9(11)8-10/h9H,2-8H2,1H3
InChIKeyOGZQKIHSNCWHTE-UHFFFAOYSA-N
XLogP1.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.12
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-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine (CID 63387597) is 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine is CS(=O)(=O)CCCN1CCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine?
The InChIKey is OGZQKIHSNCWHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-14(12,13)7-3-6-11-5-2-4-9(11)8-10/h9H,2-8H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine?
2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine has a molecular weight of 239.77 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-methylsulfonylpropyl)pyrrolidine is sourced from PubChem (CID 63387597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).