2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde

C10H7BrO2S — CID 131029459

IUPAC2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(O)cc2sc(CBr)cc12
InChIInChI=1S/C10H7BrO2S/c11-4-8-3-9-6(5-12)1-7(13)2-10(9)14-8/h1-3,5,13H,4H2
InChIKeyXWXCYNUVJMPDKF-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.31
Rot. Bonds2

About 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde

2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde (PubChem CID 131029459) has the molecular formula C10H7BrO2S and a molecular weight of 271.14 g/mol. Its IUPAC name is 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde
PubChem CID131029459
Molecular FormulaC10H7BrO2S
Molecular Weight271.14 g/mol
Exact Mass269.94
IUPAC Name2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(O)cc2sc(CBr)cc12
InChIInChI=1S/C10H7BrO2S/c11-4-8-3-9-6(5-12)1-7(13)2-10(9)14-8/h1-3,5,13H,4H2
InChIKeyXWXCYNUVJMPDKF-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-6-hydroxy-1-benzothiophene-4-carbaldehyde
CID 131150677
2-(bromomethyl)-5-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130971636
5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
CID 131080293
2-(bromomethyl)-6-fluoro-1-benzothiophen-4-ol
CID 130971703
2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
CID 130805704
6-(hydroxymethyl)-2-iodo-1-benzothiophene-4-carbaldehyde
CID 130827144
2-(bromomethyl)-4-chloro-1-benzothiophen-6-amine
CID 130898343
4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
CID 130971650
6-(bromomethyl)-2-ethyl-1-benzothiophen-4-ol
CID 130941761
ethane;4-hydroxyphthalaldehyde
CID 90973394
2-(bromomethyl)-5-chloro-1-benzothiophen-6-ol
CID 130806016
6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131196551

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde (CID 131029459) is 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde is O=Cc1cc(O)cc2sc(CBr)cc12.
What is the InChIKey of 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde?
The InChIKey is XWXCYNUVJMPDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c11-4-8-3-9-6(5-12)1-7(13)2-10(9)14-8/h1-3,5,13H,4H2.
What are the key properties of 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde?
2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde has a molecular weight of 271.14 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-hydroxy-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 131029459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).