3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane

C12H23BrO3S — CID 106734726

IUPAC3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane
SMILESCC1OCCC1(CBr)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23BrO3S/c1-10-12(9-13,5-7-16-10)6-8-17(14,15)11(2,3)4/h10H,5-9H2,1-4H3
InChIKeyDGOYFIFZAAYUJJ-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.78
Rot. Bonds4

About 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane

3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane (PubChem CID 106734726) has the molecular formula C12H23BrO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane
PubChem CID106734726
Molecular FormulaC12H23BrO3S
Molecular Weight327.28 g/mol
Exact Mass326.06
IUPAC Name3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane
SMILESCC1OCCC1(CBr)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23BrO3S/c1-10-12(9-13,5-7-16-10)6-8-17(14,15)11(2,3)4/h10H,5-9H2,1-4H3
InChIKeyDGOYFIFZAAYUJJ-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane?
The IUPAC name of 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane (CID 106734726) is 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane?
The canonical SMILES for 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane is CC1OCCC1(CBr)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane?
The InChIKey is DGOYFIFZAAYUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3S/c1-10-12(9-13,5-7-16-10)6-8-17(14,15)11(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane?
3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane has a molecular weight of 327.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane is sourced from PubChem (CID 106734726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).