2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine

C7H14BrNO2S — CID 102788597

IUPAC2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine
SMILESCC1CCN(S(C)(=O)=O)C1CBr
InChIInChI=1S/C7H14BrNO2S/c1-6-3-4-9(7(6)5-8)12(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyLBIAVEHWMVZDKW-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.05
Rot. Bonds2

About 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine

2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine (PubChem CID 102788597) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine
PubChem CID102788597
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC Name2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine
SMILESCC1CCN(S(C)(=O)=O)C1CBr
InChIInChI=1S/C7H14BrNO2S/c1-6-3-4-9(7(6)5-8)12(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyLBIAVEHWMVZDKW-UHFFFAOYSA-N
XLogP1.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.05
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)-3-methyl-1-methylsulfonylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine (CID 102788597) is 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine is CC1CCN(S(C)(=O)=O)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine?
The InChIKey is LBIAVEHWMVZDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c1-6-3-4-9(7(6)5-8)12(2,10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine?
2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine has a molecular weight of 256.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 102788597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).