3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane

C9H17BrO3S — CID 66050747

IUPAC3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
SMILESCCS(=O)(=O)CCC1(CBr)CCOC1
InChIInChI=1S/C9H17BrO3S/c1-2-14(11,12)6-4-9(7-10)3-5-13-8-9/h2-8H2,1H3
InChIKeyBIOHHFCHLJGYTQ-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.61
Rot. Bonds5

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

3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane (PubChem CID 66050747) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
PubChem CID66050747
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
SMILESCCS(=O)(=O)CCC1(CBr)CCOC1
InChIInChI=1S/C9H17BrO3S/c1-2-14(11,12)6-4-9(7-10)3-5-13-8-9/h2-8H2,1H3
InChIKeyBIOHHFCHLJGYTQ-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane?
The IUPAC name of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane (CID 66050747) is 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane?
The canonical SMILES for 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane is CCS(=O)(=O)CCC1(CBr)CCOC1.
What is the InChIKey of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane?
The InChIKey is BIOHHFCHLJGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-2-14(11,12)6-4-9(7-10)3-5-13-8-9/h2-8H2,1H3.
What are the key properties of 3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane?
3-(bromomethyl)-3-(2-ethylsulfonylethyl)oxolane has a molecular weight of 285.20 g/mol, XLogP of 1.61, 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)oxolane is sourced from PubChem (CID 66050747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).