3-(2-bromoethylsulfonyl)prop-1-ene

C5H9BrO2S — CID 122439936

IUPAC3-(2-bromoethylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)CCBr
InChIInChI=1S/C5H9BrO2S/c1-2-4-9(7,8)5-3-6/h2H,1,3-5H2
InChIKeyWHFACVLPQPDEKT-UHFFFAOYSA-N
MW213.10 g/mol
LogP0.98
Rot. Bonds4

About 3-(2-bromoethylsulfonyl)prop-1-ene

3-(2-bromoethylsulfonyl)prop-1-ene (PubChem CID 122439936) has the molecular formula C5H9BrO2S and a molecular weight of 213.10 g/mol. Its IUPAC name is 3-(2-bromoethylsulfonyl)prop-1-ene.

Molecular Properties

Compound Name3-(2-bromoethylsulfonyl)prop-1-ene
PubChem CID122439936
Molecular FormulaC5H9BrO2S
Molecular Weight213.10 g/mol
Exact Mass211.95
IUPAC Name3-(2-bromoethylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)CCBr
InChIInChI=1S/C5H9BrO2S/c1-2-4-9(7,8)5-3-6/h2H,1,3-5H2
InChIKeyWHFACVLPQPDEKT-UHFFFAOYSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-bromoethylsulfonyl)prop-1-ene 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-bromoethylsulfonyl)prop-1-ene?
The IUPAC name of 3-(2-bromoethylsulfonyl)prop-1-ene (CID 122439936) is 3-(2-bromoethylsulfonyl)prop-1-ene.
What is the SMILES notation for 3-(2-bromoethylsulfonyl)prop-1-ene?
The canonical SMILES for 3-(2-bromoethylsulfonyl)prop-1-ene is C=CCS(=O)(=O)CCBr.
What is the InChIKey of 3-(2-bromoethylsulfonyl)prop-1-ene?
The InChIKey is WHFACVLPQPDEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2S/c1-2-4-9(7,8)5-3-6/h2H,1,3-5H2.
What are the key properties of 3-(2-bromoethylsulfonyl)prop-1-ene?
3-(2-bromoethylsulfonyl)prop-1-ene has a molecular weight of 213.10 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethylsulfonyl)prop-1-ene is sourced from PubChem (CID 122439936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).