3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide

C6H10Br2O3S — CID 2772234

IUPAC3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(OCCBr)C1
InChIInChI=1S/C6H10Br2O3S/c7-1-2-11-6-4-12(9,10)3-5(6)8/h5-6H,1-4H2
InChIKeyOKSOBYHGXSRHHO-UHFFFAOYSA-N
MW322.02 g/mol
LogP0.96
Rot. Bonds3

About 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide

3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide (PubChem CID 2772234) has the molecular formula C6H10Br2O3S and a molecular weight of 322.02 g/mol. Its IUPAC name is 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide
PubChem CID2772234
Molecular FormulaC6H10Br2O3S
Molecular Weight322.02 g/mol
Exact Mass319.87
IUPAC Name3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(OCCBr)C1
InChIInChI=1S/C6H10Br2O3S/c7-1-2-11-6-4-12(9,10)3-5(6)8/h5-6H,1-4H2
InChIKeyOKSOBYHGXSRHHO-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.02
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide (CID 2772234) is 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide is O=S1(=O)CC(Br)C(OCCBr)C1.
What is the InChIKey of 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide?
The InChIKey is OKSOBYHGXSRHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2O3S/c7-1-2-11-6-4-12(9,10)3-5(6)8/h5-6H,1-4H2.
What are the key properties of 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide?
3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide has a molecular weight of 322.02 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-bromoethoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 2772234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).