3-(2-bromoethyl)thietane 1,1-dioxide

C5H9BrO2S — CID 84679478

IUPAC3-(2-bromoethyl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(CCBr)C1
InChIInChI=1S/C5H9BrO2S/c6-2-1-5-3-9(7,8)4-5/h5H,1-4H2
InChIKeyAIXUJUMUTXFSHU-UHFFFAOYSA-N
MW213.10 g/mol
LogP0.82
Rot. Bonds2

About 3-(2-bromoethyl)thietane 1,1-dioxide

3-(2-bromoethyl)thietane 1,1-dioxide (PubChem CID 84679478) has the molecular formula C5H9BrO2S and a molecular weight of 213.10 g/mol. Its IUPAC name is 3-(2-bromoethyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-bromoethyl)thietane 1,1-dioxide
PubChem CID84679478
Molecular FormulaC5H9BrO2S
Molecular Weight213.10 g/mol
Exact Mass211.95
IUPAC Name3-(2-bromoethyl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(CCBr)C1
InChIInChI=1S/C5H9BrO2S/c6-2-1-5-3-9(7,8)4-5/h5H,1-4H2
InChIKeyAIXUJUMUTXFSHU-UHFFFAOYSA-N
XLogP0.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-bromoethyl)thietane 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-(2-bromoethyl)thietane 1,1-dioxide?
The IUPAC name of 3-(2-bromoethyl)thietane 1,1-dioxide (CID 84679478) is 3-(2-bromoethyl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(2-bromoethyl)thietane 1,1-dioxide?
The canonical SMILES for 3-(2-bromoethyl)thietane 1,1-dioxide is O=S1(=O)CC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)thietane 1,1-dioxide?
The InChIKey is AIXUJUMUTXFSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2S/c6-2-1-5-3-9(7,8)4-5/h5H,1-4H2.
What are the key properties of 3-(2-bromoethyl)thietane 1,1-dioxide?
3-(2-bromoethyl)thietane 1,1-dioxide has a molecular weight of 213.10 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)thietane 1,1-dioxide is sourced from PubChem (CID 84679478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).