5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde

C10H6Br2OS — CID 131080293

IUPAC5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc2sc(CBr)cc2cc1Br
InChIInChI=1S/C10H6Br2OS/c11-4-8-1-6-2-9(12)7(5-13)3-10(6)14-8/h1-3,5H,4H2
InChIKeyMRBFPMBOOVUNQR-UHFFFAOYSA-N
MW334.03 g/mol
LogP4.37
Rot. Bonds2

About 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde

5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde (PubChem CID 131080293) has the molecular formula C10H6Br2OS and a molecular weight of 334.03 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
PubChem CID131080293
Molecular FormulaC10H6Br2OS
Molecular Weight334.03 g/mol
Exact Mass331.85
IUPAC Name5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc2sc(CBr)cc2cc1Br
InChIInChI=1S/C10H6Br2OS/c11-4-8-1-6-2-9(12)7(5-13)3-10(6)14-8/h1-3,5H,4H2
InChIKeyMRBFPMBOOVUNQR-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.03
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde
CID 131029459
2-(bromomethyl)-5-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130971636
6-(bromomethyl)-2-fluoro-1-benzothiophene-5-carbaldehyde
CID 130866141
2-(bromomethyl)-5-chloro-1-benzothiophen-6-ol
CID 130806016
5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol
CID 130805471
2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130985198
2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
CID 131034293
2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-6-amine
CID 130884983
2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
CID 130805704
5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene
CID 131138271
5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131080789
6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130854969

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde (CID 131080293) is 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde is O=Cc1cc2sc(CBr)cc2cc1Br.
What is the InChIKey of 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde?
The InChIKey is MRBFPMBOOVUNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2OS/c11-4-8-1-6-2-9(12)7(5-13)3-10(6)14-8/h1-3,5H,4H2.
What are the key properties of 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde?
5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde has a molecular weight of 334.03 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131080293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).