2-(bromomethyl)-1-ethylsulfonylpyrrolidine

C7H14BrNO2S — CID 74554978

IUPAC2-(bromomethyl)-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C7H14BrNO2S/c1-2-12(10,11)9-5-3-4-7(9)6-8/h7H,2-6H2,1H3
InChIKeyDSEHGHBGJKHJHC-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.20
Rot. Bonds3

About 2-(bromomethyl)-1-ethylsulfonylpyrrolidine

2-(bromomethyl)-1-ethylsulfonylpyrrolidine (PubChem CID 74554978) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is 2-(bromomethyl)-1-ethylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-ethylsulfonylpyrrolidine
PubChem CID74554978
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC Name2-(bromomethyl)-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C7H14BrNO2S/c1-2-12(10,11)9-5-3-4-7(9)6-8/h7H,2-6H2,1H3
InChIKeyDSEHGHBGJKHJHC-UHFFFAOYSA-N
XLogP1.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.20
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-ethylsulfonylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-ethylsulfonylpyrrolidine (CID 74554978) is 2-(bromomethyl)-1-ethylsulfonylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-ethylsulfonylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-ethylsulfonylpyrrolidine is CCS(=O)(=O)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-ethylsulfonylpyrrolidine?
The InChIKey is DSEHGHBGJKHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c1-2-12(10,11)9-5-3-4-7(9)6-8/h7H,2-6H2,1H3.
What are the key properties of 2-(bromomethyl)-1-ethylsulfonylpyrrolidine?
2-(bromomethyl)-1-ethylsulfonylpyrrolidine has a molecular weight of 256.16 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-ethylsulfonylpyrrolidine is sourced from PubChem (CID 74554978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).