2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde

C10H6BrClOS — CID 130961260

IUPAC2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1ccc2c(Cl)c(CBr)sc2c1
InChIInChI=1S/C10H6BrClOS/c11-4-9-10(12)7-2-1-6(5-13)3-8(7)14-9/h1-3,5H,4H2
InChIKeyXNNMKVIYMCBWDT-UHFFFAOYSA-N
MW289.58 g/mol
LogP4.26
Rot. Bonds2

About 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde

2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde (PubChem CID 130961260) has the molecular formula C10H6BrClOS and a molecular weight of 289.58 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
PubChem CID130961260
Molecular FormulaC10H6BrClOS
Molecular Weight289.58 g/mol
Exact Mass287.90
IUPAC Name2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1ccc2c(Cl)c(CBr)sc2c1
InChIInChI=1S/C10H6BrClOS/c11-4-9-10(12)7-2-1-6(5-13)3-8(7)14-9/h1-3,5H,4H2
InChIKeyXNNMKVIYMCBWDT-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

2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805636
2,3-dibutyl-1-benzothiophene-6-carbaldehyde
CID 134965901
3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
(3,6-dichloro-1-benzothiophen-2-yl)methanamine
CID 82363899
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
CID 130242570
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
2-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 130970968
6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
2-(bromomethyl)-3,7-dichloro-1-benzothiophene
CID 131169650
2-(bromomethyl)-1-benzothiophene-3,6-diamine
CID 131030880
3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene
CID 130971721

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde (CID 130961260) is 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde is O=Cc1ccc2c(Cl)c(CBr)sc2c1.
What is the InChIKey of 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde?
The InChIKey is XNNMKVIYMCBWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClOS/c11-4-9-10(12)7-2-1-6(5-13)3-8(7)14-9/h1-3,5H,4H2.
What are the key properties of 2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde?
2-(bromomethyl)-3-chloro-1-benzothiophene-6-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)-3-chloro-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130961260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).