3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane

C11H21BrO3S — CID 106734727

IUPAC3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane
SMILESCC1OCCC1(CBr)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H21BrO3S/c1-9(2)16(13,14)7-5-11(8-12)4-6-15-10(11)3/h9-10H,4-8H2,1-3H3
InChIKeyUNCZVSIJRNWRNJ-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds5

About 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane

3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane (PubChem CID 106734727) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane
PubChem CID106734727
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane
SMILESCC1OCCC1(CBr)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H21BrO3S/c1-9(2)16(13,14)7-5-11(8-12)4-6-15-10(11)3/h9-10H,4-8H2,1-3H3
InChIKeyUNCZVSIJRNWRNJ-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

4-[2-(Bromomethyl)-2-ethylbutyl]sulfonyloxane
CID 64998492
3-(Bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane
CID 64998599
3-(Bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane
CID 64998968
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
4-(Bromomethyl)-4-(propylsulfonylmethyl)oxane
CID 65004669
4-(Bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane
CID 65004716

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane?
The IUPAC name of 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane (CID 106734727) is 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane?
The canonical SMILES for 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane is CC1OCCC1(CBr)CCS(=O)(=O)C(C)C.
What is the InChIKey of 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane?
The InChIKey is UNCZVSIJRNWRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-9(2)16(13,14)7-5-11(8-12)4-6-15-10(11)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane?
3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane has a molecular weight of 313.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane is sourced from PubChem (CID 106734727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).