7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

C10H7BrO2S — CID 130805674

IUPAC7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(Br)cccc2c1CO
InChIInChI=1S/C10H7BrO2S/c11-8-3-1-2-6-7(4-12)9(5-13)14-10(6)8/h1-3,5,12H,4H2
InChIKeyQWWIJPFYSSNZBC-UHFFFAOYSA-N
MW271.13 g/mol
LogP2.97
Rot. Bonds2

About 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (PubChem CID 130805674) has the molecular formula C10H7BrO2S and a molecular weight of 271.13 g/mol. Its IUPAC name is 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
PubChem CID130805674
Molecular FormulaC10H7BrO2S
Molecular Weight271.13 g/mol
Exact Mass269.94
IUPAC Name7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(Br)cccc2c1CO
InChIInChI=1S/C10H7BrO2S/c11-8-3-1-2-6-7(4-12)9(5-13)14-10(6)8/h1-3,5,12H,4H2
InChIKeyQWWIJPFYSSNZBC-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (CID 130805674) is 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is O=Cc1sc2c(Br)cccc2c1CO.
What is the InChIKey of 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is QWWIJPFYSSNZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c11-8-3-1-2-6-7(4-12)9(5-13)14-10(6)8/h1-3,5,12H,4H2.
What are the key properties of 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 271.13 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130805674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).