3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane

C9H17BrO3S — CID 66041060

IUPAC3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane
SMILESCS(=O)(=O)CCC1(CBr)CCCOC1
InChIInChI=1S/C9H17BrO3S/c1-14(11,12)6-4-9(7-10)3-2-5-13-8-9/h2-8H2,1H3
InChIKeyLFVQUIHOQRMMHS-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.61
Rot. Bonds4

About 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane

3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane (PubChem CID 66041060) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane
PubChem CID66041060
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane
SMILESCS(=O)(=O)CCC1(CBr)CCCOC1
InChIInChI=1S/C9H17BrO3S/c1-14(11,12)6-4-9(7-10)3-2-5-13-8-9/h2-8H2,1H3
InChIKeyLFVQUIHOQRMMHS-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-(methanesulfonylmethyl)oxane
CID 65004771
4-[2-(Bromomethyl)-2-ethylbutyl]sulfonyloxane
CID 64998492
4-(3-Bromo-2,2-dimethylpropyl)sulfonyloxane
CID 65000549
4-[[1-(Bromomethyl)cyclopentyl]methylsulfonyl]oxane
CID 65001519
4-(Bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane
CID 65004165
4-(Bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane
CID 65004166
4-(Bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane
CID 65004167
4-(Bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane
CID 65004494
4-(Bromomethyl)-4-(butan-2-ylsulfonylmethyl)oxane
CID 65004618
4-(Bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
4-(Bromomethyl)-4-(2-methylpropylsulfonylmethyl)oxane
CID 65004667
4-(Bromomethyl)-4-(tert-butylsulfonylmethyl)oxane
CID 65004668

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane?
The IUPAC name of 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane (CID 66041060) is 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane?
The canonical SMILES for 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane is CS(=O)(=O)CCC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane?
The InChIKey is LFVQUIHOQRMMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-14(11,12)6-4-9(7-10)3-2-5-13-8-9/h2-8H2,1H3.
What are the key properties of 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane?
3-(bromomethyl)-3-(2-methylsulfonylethyl)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 3-(bromomethyl)-3-(2-methylsulfonylethyl)oxane is sourced from PubChem (CID 66041060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).