4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde

C10H6Br2OS — CID 130925488

IUPAC4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc(CBr)c2sccc2c1Br
InChIInChI=1S/C10H6Br2OS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3,5H,4H2
InChIKeyVXLWAEIBZJCGCE-UHFFFAOYSA-N
MW334.03 g/mol
LogP4.37
Rot. Bonds2

About 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde

4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde (PubChem CID 130925488) has the molecular formula C10H6Br2OS and a molecular weight of 334.03 g/mol. Its IUPAC name is 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
PubChem CID130925488
Molecular FormulaC10H6Br2OS
Molecular Weight334.03 g/mol
Exact Mass331.85
IUPAC Name4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc(CBr)c2sccc2c1Br
InChIInChI=1S/C10H6Br2OS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3,5H,4H2
InChIKeyVXLWAEIBZJCGCE-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'}

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Related Compounds

4,7-dibromo-1-benzothiophene-5-carbaldehyde
CID 130914405
7-ethyl-4-methyl-1-benzothiophene-5-carbaldehyde
CID 131196397
5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde
CID 130865990
4-amino-5-ethyl-1-benzothiophene-7-carbaldehyde
CID 131030928
7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde
CID 131098475
5-ethyl-4-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130913439
4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131196622
6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde
CID 131014331
7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde
CID 130816485
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 131098333
2-bromothiophene-3-carbaldehyde;ethane
CID 144931320

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde (CID 130925488) is 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde is O=Cc1cc(CBr)c2sccc2c1Br.
What is the InChIKey of 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
The InChIKey is VXLWAEIBZJCGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2OS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3,5H,4H2.
What are the key properties of 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
4-bromo-7-(bromomethyl)-1-benzothiophene-5-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 4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 130925488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).