3-bromo-2-(diethoxymethyl)thiophene

C9H13BrO2S — CID 7022388

IUPAC3-bromo-2-(diethoxymethyl)thiophene
SMILESCCOC(OCC)c1sccc1Br
InChIInChI=1S/C9H13BrO2S/c1-3-11-9(12-4-2)8-7(10)5-6-13-8/h5-6,9H,3-4H2,1-2H3
InChIKeyQNTDBERHEOAJAA-UHFFFAOYSA-N
MW265.17 g/mol
LogP3.58
Rot. Bonds5

About 3-bromo-2-(diethoxymethyl)thiophene

3-bromo-2-(diethoxymethyl)thiophene (PubChem CID 7022388) has the molecular formula C9H13BrO2S and a molecular weight of 265.17 g/mol. Its IUPAC name is 3-bromo-2-(diethoxymethyl)thiophene.

Molecular Properties

Compound Name3-bromo-2-(diethoxymethyl)thiophene
PubChem CID7022388
Molecular FormulaC9H13BrO2S
Molecular Weight265.17 g/mol
Exact Mass263.98
IUPAC Name3-bromo-2-(diethoxymethyl)thiophene
SMILESCCOC(OCC)c1sccc1Br
InChIInChI=1S/C9H13BrO2S/c1-3-11-9(12-4-2)8-7(10)5-6-13-8/h5-6,9H,3-4H2,1-2H3
InChIKeyQNTDBERHEOAJAA-UHFFFAOYSA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-bromo-2-(diethoxymethyl)thiophene 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-2-(diethoxymethyl)thiophene?
The IUPAC name of 3-bromo-2-(diethoxymethyl)thiophene (CID 7022388) is 3-bromo-2-(diethoxymethyl)thiophene.
What is the SMILES notation for 3-bromo-2-(diethoxymethyl)thiophene?
The canonical SMILES for 3-bromo-2-(diethoxymethyl)thiophene is CCOC(OCC)c1sccc1Br.
What is the InChIKey of 3-bromo-2-(diethoxymethyl)thiophene?
The InChIKey is QNTDBERHEOAJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2S/c1-3-11-9(12-4-2)8-7(10)5-6-13-8/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 3-bromo-2-(diethoxymethyl)thiophene?
3-bromo-2-(diethoxymethyl)thiophene has a molecular weight of 265.17 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(diethoxymethyl)thiophene is sourced from PubChem (CID 7022388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).