3-bromo-1-butylsulfonylpyrrolidine

C8H16BrNO2S — CID 80666886

IUPAC3-bromo-1-butylsulfonylpyrrolidine
SMILESCCCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C8H16BrNO2S/c1-2-3-6-13(11,12)10-5-4-8(9)7-10/h8H,2-7H2,1H3
InChIKeySSJVTSRGCGEXIY-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.59
Rot. Bonds4

About 3-bromo-1-butylsulfonylpyrrolidine

3-bromo-1-butylsulfonylpyrrolidine (PubChem CID 80666886) has the molecular formula C8H16BrNO2S and a molecular weight of 270.19 g/mol. Its IUPAC name is 3-bromo-1-butylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-butylsulfonylpyrrolidine
PubChem CID80666886
Molecular FormulaC8H16BrNO2S
Molecular Weight270.19 g/mol
Exact Mass269.01
IUPAC Name3-bromo-1-butylsulfonylpyrrolidine
SMILESCCCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C8H16BrNO2S/c1-2-3-6-13(11,12)10-5-4-8(9)7-10/h8H,2-7H2,1H3
InChIKeySSJVTSRGCGEXIY-UHFFFAOYSA-N
XLogP1.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.59
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-butylsulfonylpyrrolidine?
The IUPAC name of 3-bromo-1-butylsulfonylpyrrolidine (CID 80666886) is 3-bromo-1-butylsulfonylpyrrolidine.
What is the SMILES notation for 3-bromo-1-butylsulfonylpyrrolidine?
The canonical SMILES for 3-bromo-1-butylsulfonylpyrrolidine is CCCCS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-butylsulfonylpyrrolidine?
The InChIKey is SSJVTSRGCGEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2S/c1-2-3-6-13(11,12)10-5-4-8(9)7-10/h8H,2-7H2,1H3.
What are the key properties of 3-bromo-1-butylsulfonylpyrrolidine?
3-bromo-1-butylsulfonylpyrrolidine has a molecular weight of 270.19 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butylsulfonylpyrrolidine is sourced from PubChem (CID 80666886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).