1-(2-bromoethylsulfonyl)butane

C6H13BrO2S — CID 12518288

IUPAC1-(2-bromoethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCBr
InChIInChI=1S/C6H13BrO2S/c1-2-3-5-10(8,9)6-4-7/h2-6H2,1H3
InChIKeyLLCZNKNPSIAYMK-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.60
Rot. Bonds5

About 1-(2-bromoethylsulfonyl)butane

1-(2-bromoethylsulfonyl)butane (PubChem CID 12518288) has the molecular formula C6H13BrO2S and a molecular weight of 229.14 g/mol. Its IUPAC name is 1-(2-bromoethylsulfonyl)butane.

Molecular Properties

Compound Name1-(2-bromoethylsulfonyl)butane
PubChem CID12518288
Molecular FormulaC6H13BrO2S
Molecular Weight229.14 g/mol
Exact Mass227.98
IUPAC Name1-(2-bromoethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCBr
InChIInChI=1S/C6H13BrO2S/c1-2-3-5-10(8,9)6-4-7/h2-6H2,1H3
InChIKeyLLCZNKNPSIAYMK-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 51.60
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 1-(2-bromoethylsulfonyl)butane?
The IUPAC name of 1-(2-bromoethylsulfonyl)butane (CID 12518288) is 1-(2-bromoethylsulfonyl)butane.
What is the SMILES notation for 1-(2-bromoethylsulfonyl)butane?
The canonical SMILES for 1-(2-bromoethylsulfonyl)butane is CCCCS(=O)(=O)CCBr.
What is the InChIKey of 1-(2-bromoethylsulfonyl)butane?
The InChIKey is LLCZNKNPSIAYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2S/c1-2-3-5-10(8,9)6-4-7/h2-6H2,1H3.
What are the key properties of 1-(2-bromoethylsulfonyl)butane?
1-(2-bromoethylsulfonyl)butane has a molecular weight of 229.14 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethylsulfonyl)butane is sourced from PubChem (CID 12518288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).