1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine

C5H9BrFNO2S — CID 130611908

IUPAC1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine
SMILESCC1(F)CN(S(=O)(=O)CBr)C1
InChIInChI=1S/C5H9BrFNO2S/c1-5(7)2-8(3-5)11(9,10)4-6/h2-4H2,1H3
InChIKeyXOELZXPLPUDOSU-UHFFFAOYSA-N
MW246.10 g/mol
LogP0.71
Rot. Bonds2

About 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine

1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine (PubChem CID 130611908) has the molecular formula C5H9BrFNO2S and a molecular weight of 246.10 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine
PubChem CID130611908
Molecular FormulaC5H9BrFNO2S
Molecular Weight246.10 g/mol
Exact Mass244.95
IUPAC Name1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine
SMILESCC1(F)CN(S(=O)(=O)CBr)C1
InChIInChI=1S/C5H9BrFNO2S/c1-5(7)2-8(3-5)11(9,10)4-6/h2-4H2,1H3
InChIKeyXOELZXPLPUDOSU-UHFFFAOYSA-N
XLogP0.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 50.71
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-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine?
The IUPAC name of 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine (CID 130611908) is 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine is CC1(F)CN(S(=O)(=O)CBr)C1.
What is the InChIKey of 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine?
The InChIKey is XOELZXPLPUDOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrFNO2S/c1-5(7)2-8(3-5)11(9,10)4-6/h2-4H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine?
1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine has a molecular weight of 246.10 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-3-fluoro-3-methylazetidine is sourced from PubChem (CID 130611908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).