1-(2-bromoethylsulfonyl)butan-1-ol

C6H13BrO3S — CID 23462657

IUPAC1-(2-bromoethylsulfonyl)butan-1-ol
SMILESCCCC(O)S(=O)(=O)CCBr
InChIInChI=1S/C6H13BrO3S/c1-2-3-6(8)11(9,10)5-4-7/h6,8H,2-5H2,1H3
InChIKeyXFNYYFDHUTVZEE-UHFFFAOYSA-N
MW245.14 g/mol
LogP0.91
Rot. Bonds5

About 1-(2-bromoethylsulfonyl)butan-1-ol

1-(2-bromoethylsulfonyl)butan-1-ol (PubChem CID 23462657) has the molecular formula C6H13BrO3S and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-(2-bromoethylsulfonyl)butan-1-ol.

Molecular Properties

Compound Name1-(2-bromoethylsulfonyl)butan-1-ol
PubChem CID23462657
Molecular FormulaC6H13BrO3S
Molecular Weight245.14 g/mol
Exact Mass243.98
IUPAC Name1-(2-bromoethylsulfonyl)butan-1-ol
SMILESCCCC(O)S(=O)(=O)CCBr
InChIInChI=1S/C6H13BrO3S/c1-2-3-6(8)11(9,10)5-4-7/h6,8H,2-5H2,1H3
InChIKeyXFNYYFDHUTVZEE-UHFFFAOYSA-N
XLogP0.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 50.91
H-Bond Donors ≤ 51
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 1-(2-bromoethylsulfonyl)butan-1-ol?
The IUPAC name of 1-(2-bromoethylsulfonyl)butan-1-ol (CID 23462657) is 1-(2-bromoethylsulfonyl)butan-1-ol.
What is the SMILES notation for 1-(2-bromoethylsulfonyl)butan-1-ol?
The canonical SMILES for 1-(2-bromoethylsulfonyl)butan-1-ol is CCCC(O)S(=O)(=O)CCBr.
What is the InChIKey of 1-(2-bromoethylsulfonyl)butan-1-ol?
The InChIKey is XFNYYFDHUTVZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO3S/c1-2-3-6(8)11(9,10)5-4-7/h6,8H,2-5H2,1H3.
What are the key properties of 1-(2-bromoethylsulfonyl)butan-1-ol?
1-(2-bromoethylsulfonyl)butan-1-ol has a molecular weight of 245.14 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethylsulfonyl)butan-1-ol is sourced from PubChem (CID 23462657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).