2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine

C9H18BrNO2S — CID 102785397

IUPAC2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine
SMILESCC1CCN(CCS(C)(=O)=O)C1CBr
InChIInChI=1S/C9H18BrNO2S/c1-8-3-4-11(9(8)7-10)5-6-14(2,12)13/h8-9H,3-7H2,1-2H3
InChIKeyXKLDWJGKFMMIDS-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.14
Rot. Bonds4

About 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine

2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine (PubChem CID 102785397) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine
PubChem CID102785397
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine
SMILESCC1CCN(CCS(C)(=O)=O)C1CBr
InChIInChI=1S/C9H18BrNO2S/c1-8-3-4-11(9(8)7-10)5-6-14(2,12)13/h8-9H,3-7H2,1-2H3
InChIKeyXKLDWJGKFMMIDS-UHFFFAOYSA-N
XLogP1.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.14
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-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine (CID 102785397) is 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine is CC1CCN(CCS(C)(=O)=O)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine?
The InChIKey is XKLDWJGKFMMIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-8-3-4-11(9(8)7-10)5-6-14(2,12)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine?
2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine has a molecular weight of 284.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine is sourced from PubChem (CID 102785397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).