2-(bromomethyl)-1-butylsulfonylpyrrolidine

C9H18BrNO2S — CID 53496922

IUPAC2-(bromomethyl)-1-butylsulfonylpyrrolidine
SMILESCCCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H18BrNO2S/c1-2-3-7-14(12,13)11-6-4-5-9(11)8-10/h9H,2-8H2,1H3
InChIKeyBIYSIJMUQHYLKY-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.98
Rot. Bonds5

About 2-(bromomethyl)-1-butylsulfonylpyrrolidine

2-(bromomethyl)-1-butylsulfonylpyrrolidine (PubChem CID 53496922) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-(bromomethyl)-1-butylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-butylsulfonylpyrrolidine
PubChem CID53496922
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name2-(bromomethyl)-1-butylsulfonylpyrrolidine
SMILESCCCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H18BrNO2S/c1-2-3-7-14(12,13)11-6-4-5-9(11)8-10/h9H,2-8H2,1H3
InChIKeyBIYSIJMUQHYLKY-UHFFFAOYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.98
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-(bromomethyl)-1-butylsulfonylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-butylsulfonylpyrrolidine (CID 53496922) is 2-(bromomethyl)-1-butylsulfonylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-butylsulfonylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-butylsulfonylpyrrolidine is CCCCS(=O)(=O)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-butylsulfonylpyrrolidine?
The InChIKey is BIYSIJMUQHYLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-2-3-7-14(12,13)11-6-4-5-9(11)8-10/h9H,2-8H2,1H3.
What are the key properties of 2-(bromomethyl)-1-butylsulfonylpyrrolidine?
2-(bromomethyl)-1-butylsulfonylpyrrolidine has a molecular weight of 284.22 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-butylsulfonylpyrrolidine is sourced from PubChem (CID 53496922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).