2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde

C10H6BrClOS — CID 130805704

IUPAC2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1ccc(Cl)c2cc(CBr)sc12
InChIInChI=1S/C10H6BrClOS/c11-4-7-3-8-9(12)2-1-6(5-13)10(8)14-7/h1-3,5H,4H2
InChIKeyLGUAZUCRYZILLS-UHFFFAOYSA-N
MW289.58 g/mol
LogP4.26
Rot. Bonds2

About 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde

2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde (PubChem CID 130805704) has the molecular formula C10H6BrClOS and a molecular weight of 289.58 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
PubChem CID130805704
Molecular FormulaC10H6BrClOS
Molecular Weight289.58 g/mol
Exact Mass287.90
IUPAC Name2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1ccc(Cl)c2cc(CBr)sc12
InChIInChI=1S/C10H6BrClOS/c11-4-7-3-8-9(12)2-1-6(5-13)10(8)14-7/h1-3,5H,4H2
InChIKeyLGUAZUCRYZILLS-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.58
LogP ≤ 54.26
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-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131030879
4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
CID 130971650
2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde
CID 131029459
4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
CID 130866061
2-(bromomethyl)-5-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130971636
5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
CID 131080293
2-chloro-4-(chloromethyl)benzaldehyde
CID 54148078
2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
CID 131214236
2-(bromomethyl)-4-chloro-1-benzothiophen-6-amine
CID 130898343
5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde
CID 131030809
2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine
CID 131075929
4-iodo-2-methoxy-1-benzothiophene-7-carbaldehyde
CID 130898847

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde (CID 130805704) is 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde is O=Cc1ccc(Cl)c2cc(CBr)sc12.
What is the InChIKey of 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde?
The InChIKey is LGUAZUCRYZILLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClOS/c11-4-7-3-8-9(12)2-1-6(5-13)10(8)14-7/h1-3,5H,4H2.
What are the key properties of 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde?
2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde has a molecular weight of 289.58 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130805704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).