3-bromo-1-propylsulfonylpyrrolidine

C7H14BrNO2S — CID 80666667

IUPAC3-bromo-1-propylsulfonylpyrrolidine
SMILESCCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C7H14BrNO2S/c1-2-5-12(10,11)9-4-3-7(8)6-9/h7H,2-6H2,1H3
InChIKeyKHTQUQBSJRYUKJ-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.20
Rot. Bonds3

About 3-bromo-1-propylsulfonylpyrrolidine

3-bromo-1-propylsulfonylpyrrolidine (PubChem CID 80666667) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is 3-bromo-1-propylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-propylsulfonylpyrrolidine
PubChem CID80666667
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC Name3-bromo-1-propylsulfonylpyrrolidine
SMILESCCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C7H14BrNO2S/c1-2-5-12(10,11)9-4-3-7(8)6-9/h7H,2-6H2,1H3
InChIKeyKHTQUQBSJRYUKJ-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 3-bromo-1-propylsulfonylpyrrolidine?
The IUPAC name of 3-bromo-1-propylsulfonylpyrrolidine (CID 80666667) is 3-bromo-1-propylsulfonylpyrrolidine.
What is the SMILES notation for 3-bromo-1-propylsulfonylpyrrolidine?
The canonical SMILES for 3-bromo-1-propylsulfonylpyrrolidine is CCCS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-propylsulfonylpyrrolidine?
The InChIKey is KHTQUQBSJRYUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c1-2-5-12(10,11)9-4-3-7(8)6-9/h7H,2-6H2,1H3.
What are the key properties of 3-bromo-1-propylsulfonylpyrrolidine?
3-bromo-1-propylsulfonylpyrrolidine 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 3-bromo-1-propylsulfonylpyrrolidine is sourced from PubChem (CID 80666667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).