1-(1,2-dibromoethylsulfonyl)butane

C6H12Br2O2S — CID 12749391

IUPAC1-(1,2-dibromoethylsulfonyl)butane
SMILESCCCCS(=O)(=O)C(Br)CBr
InChIInChI=1S/C6H12Br2O2S/c1-2-3-4-11(9,10)6(8)5-7/h6H,2-5H2,1H3
InChIKeyVOGHOFBJRSZBOE-UHFFFAOYSA-N
MW308.04 g/mol
LogP2.32
Rot. Bonds5

About 1-(1,2-dibromoethylsulfonyl)butane

1-(1,2-dibromoethylsulfonyl)butane (PubChem CID 12749391) has the molecular formula C6H12Br2O2S and a molecular weight of 308.04 g/mol. Its IUPAC name is 1-(1,2-dibromoethylsulfonyl)butane.

Molecular Properties

Compound Name1-(1,2-dibromoethylsulfonyl)butane
PubChem CID12749391
Molecular FormulaC6H12Br2O2S
Molecular Weight308.04 g/mol
Exact Mass305.89
IUPAC Name1-(1,2-dibromoethylsulfonyl)butane
SMILESCCCCS(=O)(=O)C(Br)CBr
InChIInChI=1S/C6H12Br2O2S/c1-2-3-4-11(9,10)6(8)5-7/h6H,2-5H2,1H3
InChIKeyVOGHOFBJRSZBOE-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-2-(2-bromoethanesulfonyl)ethane
CID 139052
1-Bromo-3-methanesulfonylpropane
CID 51892082
1-Bromo-4-methanesulfonylbutane
CID 54379860
1-(Bromomethyl)-1-(ethanesulfonyl)cyclopropane
CID 156196214
1-Bromo-5-(ethanesulfonyl)pentane
CID 64208737
2-Bromomethanesulfonylpropane
CID 165587573
1-Bromo-3-methanesulfonylbutane
CID 165604524
2,3-Dibromopropyl sulfone
CID 119092697
2-Bromo-1-methylsulfonylpropane
CID 59937900
1-Bromo-2-(ethanesulfonyl)ethane
CID 12518286
2-Bromo-1-(butylsulfonyl)ethane
CID 12518288
1,2-Dibromo-3-methylsulfonylpropane
CID 12817184

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dibromoethylsulfonyl)butane?
The IUPAC name of 1-(1,2-dibromoethylsulfonyl)butane (CID 12749391) is 1-(1,2-dibromoethylsulfonyl)butane.
What is the SMILES notation for 1-(1,2-dibromoethylsulfonyl)butane?
The canonical SMILES for 1-(1,2-dibromoethylsulfonyl)butane is CCCCS(=O)(=O)C(Br)CBr.
What is the InChIKey of 1-(1,2-dibromoethylsulfonyl)butane?
The InChIKey is VOGHOFBJRSZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O2S/c1-2-3-4-11(9,10)6(8)5-7/h6H,2-5H2,1H3.
What are the key properties of 1-(1,2-dibromoethylsulfonyl)butane?
1-(1,2-dibromoethylsulfonyl)butane has a molecular weight of 308.04 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dibromoethylsulfonyl)butane is sourced from PubChem (CID 12749391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).