3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane

C11H21BrO3S — CID 66043475

IUPAC3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
SMILESCCS(=O)(=O)CCCC1(CBr)CCCOC1
InChIInChI=1S/C11H21BrO3S/c1-2-16(13,14)8-4-6-11(9-12)5-3-7-15-10-11/h2-10H2,1H3
InChIKeyUQSRWXGYIIPKHF-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds6

About 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane

3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane (PubChem CID 66043475) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
PubChem CID66043475
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
SMILESCCS(=O)(=O)CCCC1(CBr)CCCOC1
InChIInChI=1S/C11H21BrO3S/c1-2-16(13,14)8-4-6-11(9-12)5-3-7-15-10-11/h2-10H2,1H3
InChIKeyUQSRWXGYIIPKHF-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.39
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

[3-(3-ethylsulfonylpropyl)oxan-3-yl]methanol
CID 66059232
3-(bromomethyl)-3-hexyloxane
CID 66041468
3-(bromomethyl)-3-(2-ethoxyethyl)oxane
CID 66042265
N-[[3-(3-ethylsulfonylpropyl)oxolan-3-yl]methyl]ethanamine
CID 65097129
N-[[3-(3-ethylsulfonylpropyl)oxolan-3-yl]methyl]cyclopropanamine
CID 65097181
3,3-dipentyloxane
CID 174267507
3-(bromomethyl)-3-nonyloxolane
CID 66050745
4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane
CID 66035549
1-[1-(3-ethylsulfonylpropyl)cyclobutyl]-N-methylmethanamine
CID 65194813
3-(bromomethyl)-3-(2-ethylhexyl)oxane
CID 66042471
[3-(2-ethylsulfonylethyl)oxolan-3-yl]methanol
CID 66060068
3-(bromomethyl)-3-(2-methylprop-2-enyl)oxane
CID 165445953

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane?
The IUPAC name of 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane (CID 66043475) is 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane.
What is the SMILES notation for 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane?
The canonical SMILES for 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane is CCS(=O)(=O)CCCC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane?
The InChIKey is UQSRWXGYIIPKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-2-16(13,14)8-4-6-11(9-12)5-3-7-15-10-11/h2-10H2,1H3.
What are the key properties of 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane?
3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane has a molecular weight of 313.26 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane is sourced from PubChem (CID 66043475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).