4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane

C9H17BrO3S — CID 65004666

IUPAC4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
SMILESCCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C9H17BrO3S/c1-2-14(11,12)8-9(7-10)3-5-13-6-4-9/h2-8H2,1H3
InChIKeyIRVJNGPUXCUFGI-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.61
Rot. Bonds4

About 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane

4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane (PubChem CID 65004666) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
PubChem CID65004666
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
SMILESCCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C9H17BrO3S/c1-2-14(11,12)8-9(7-10)3-5-13-6-4-9/h2-8H2,1H3
InChIKeyIRVJNGPUXCUFGI-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane
CID 65004873
4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane
CID 65004768
4-(bromomethyl)-4-butyloxane
CID 66048650
4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane
CID 106734558
1-(bromomethyl)-1-(butylsulfonylmethyl)cyclopentane
CID 65001157
4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 65004413
4-(bromomethyl)-4-(2-methylpentyl)oxane
CID 66049300
1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopropane
CID 65008377
4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane
CID 66035549
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
CID 65004630
3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
CID 66043475

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane (CID 65004666) is 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane is CCS(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane?
The InChIKey is IRVJNGPUXCUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-2-14(11,12)8-9(7-10)3-5-13-6-4-9/h2-8H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane?
4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane has a molecular weight of 285.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane is sourced from PubChem (CID 65004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).