3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane

C8H15BrO2S — CID 165442456

IUPAC3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane
SMILESCS(=O)CCC1(CBr)CCOC1
InChIInChI=1S/C8H15BrO2S/c1-12(10)5-3-8(6-9)2-4-11-7-8/h2-7H2,1H3
InChIKeyXTKCDIGUVRJDCQ-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.56
Rot. Bonds4

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

3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane (PubChem CID 165442456) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane
PubChem CID165442456
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane
SMILESCS(=O)CCC1(CBr)CCOC1
InChIInChI=1S/C8H15BrO2S/c1-12(10)5-3-8(6-9)2-4-11-7-8/h2-7H2,1H3
InChIKeyXTKCDIGUVRJDCQ-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylsulfinylethyl)oxolane?
The IUPAC name of 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane (CID 165442456) is 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane?
The canonical SMILES for 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane is CS(=O)CCC1(CBr)CCOC1.
What is the InChIKey of 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane?
The InChIKey is XTKCDIGUVRJDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2S/c1-12(10)5-3-8(6-9)2-4-11-7-8/h2-7H2,1H3.
What are the key properties of 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane?
3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane has a molecular weight of 255.18 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-methylsulfinylethyl)oxolane is sourced from PubChem (CID 165442456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).