3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine

C8H16BrNO2S — CID 80667856

IUPAC3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine
SMILESCC(C)CS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C8H16BrNO2S/c1-7(2)6-13(11,12)10-4-3-8(9)5-10/h7-8H,3-6H2,1-2H3
InChIKeyUYLFLPKJHQMSPL-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.44
Rot. Bonds3

About 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine

3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine (PubChem CID 80667856) has the molecular formula C8H16BrNO2S and a molecular weight of 270.19 g/mol. Its IUPAC name is 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine
PubChem CID80667856
Molecular FormulaC8H16BrNO2S
Molecular Weight270.19 g/mol
Exact Mass269.01
IUPAC Name3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine
SMILESCC(C)CS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C8H16BrNO2S/c1-7(2)6-13(11,12)10-4-3-8(9)5-10/h7-8H,3-6H2,1-2H3
InChIKeyUYLFLPKJHQMSPL-UHFFFAOYSA-N
XLogP1.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.44
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 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine (CID 80667856) is 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine is CC(C)CS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine?
The InChIKey is UYLFLPKJHQMSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2S/c1-7(2)6-13(11,12)10-4-3-8(9)5-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine?
3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine has a molecular weight of 270.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methylpropylsulfonyl)pyrrolidine is sourced from PubChem (CID 80667856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).