2-bromo-1-thiophen-2-ylethanone

C6H5BrOS — CID 2776372

IUPAC2-bromo-1-thiophen-2-ylethanone
SMILESO=C(CBr)c1cccs1
InChIInChI=1S/C6H5BrOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKeyUHWNENCHFSDZQP-UHFFFAOYSA-N
MW205.08 g/mol
LogP2.33
Rot. Bonds2

About 2-bromo-1-thiophen-2-ylethanone

2-bromo-1-thiophen-2-ylethanone (PubChem CID 2776372) has the molecular formula C6H5BrOS and a molecular weight of 205.08 g/mol. Its IUPAC name is 2-bromo-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-bromo-1-thiophen-2-ylethanone
PubChem CID2776372
Molecular FormulaC6H5BrOS
Molecular Weight205.08 g/mol
Exact Mass203.92
IUPAC Name2-bromo-1-thiophen-2-ylethanone
SMILESO=C(CBr)c1cccs1
InChIInChI=1S/C6H5BrOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKeyUHWNENCHFSDZQP-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-thiophen-2-ylethanone 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 2-bromo-1-thiophen-2-ylethanone?
The IUPAC name of 2-bromo-1-thiophen-2-ylethanone (CID 2776372) is 2-bromo-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-bromo-1-thiophen-2-ylethanone?
The canonical SMILES for 2-bromo-1-thiophen-2-ylethanone is O=C(CBr)c1cccs1.
What is the InChIKey of 2-bromo-1-thiophen-2-ylethanone?
The InChIKey is UHWNENCHFSDZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2.
What are the key properties of 2-bromo-1-thiophen-2-ylethanone?
2-bromo-1-thiophen-2-ylethanone has a molecular weight of 205.08 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-thiophen-2-ylethanone is sourced from PubChem (CID 2776372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).