3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane

C10H19BrO3S — CID 66042864

IUPAC3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane
SMILESCCS(=O)(=O)CCC1(CBr)CCCOC1
InChIInChI=1S/C10H19BrO3S/c1-2-15(12,13)7-5-10(8-11)4-3-6-14-9-10/h2-9H2,1H3
InChIKeyBZKZGRRGWVNDGE-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.00
Rot. Bonds5

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

3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane (PubChem CID 66042864) has the molecular formula C10H19BrO3S and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane
PubChem CID66042864
Molecular FormulaC10H19BrO3S
Molecular Weight299.23 g/mol
Exact Mass298.02
IUPAC Name3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane
SMILESCCS(=O)(=O)CCC1(CBr)CCCOC1
InChIInChI=1S/C10H19BrO3S/c1-2-15(12,13)7-5-10(8-11)4-3-6-14-9-10/h2-9H2,1H3
InChIKeyBZKZGRRGWVNDGE-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.00
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-[2-(Bromomethyl)butylsulfonyl]oxane
CID 65000551
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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane?
The IUPAC name of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane (CID 66042864) is 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane?
The canonical SMILES for 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane is CCS(=O)(=O)CCC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane?
The InChIKey is BZKZGRRGWVNDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO3S/c1-2-15(12,13)7-5-10(8-11)4-3-6-14-9-10/h2-9H2,1H3.
What are the key properties of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane?
3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane has a molecular weight of 299.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxane is sourced from PubChem (CID 66042864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).