3,6-dibromo-1-benzothiophene-4-carbaldehyde

C9H4Br2OS — CID 131138177

IUPAC3,6-dibromo-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(Br)cc2scc(Br)c12
InChIInChI=1S/C9H4Br2OS/c10-6-1-5(3-12)9-7(11)4-13-8(9)2-6/h1-4H
InChIKeyGDOIZFPTADCMLQ-UHFFFAOYSA-N
MW320.00 g/mol
LogP4.24
Rot. Bonds1

About 3,6-dibromo-1-benzothiophene-4-carbaldehyde

3,6-dibromo-1-benzothiophene-4-carbaldehyde (PubChem CID 131138177) has the molecular formula C9H4Br2OS and a molecular weight of 320.00 g/mol. Its IUPAC name is 3,6-dibromo-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name3,6-dibromo-1-benzothiophene-4-carbaldehyde
PubChem CID131138177
Molecular FormulaC9H4Br2OS
Molecular Weight320.00 g/mol
Exact Mass317.83
IUPAC Name3,6-dibromo-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(Br)cc2scc(Br)c12
InChIInChI=1S/C9H4Br2OS/c10-6-1-5(3-12)9-7(11)4-13-8(9)2-6/h1-4H
InChIKeyGDOIZFPTADCMLQ-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.00
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130971687
6-chloro-3-iodo-1-benzothiophene-4-carbaldehyde
CID 131190947
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 131096702
3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile
CID 131003172
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
CID 130900333
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
6-bromo-4-chloro-3-ethyl-1-benzothiophene
CID 131119385
4-amino-6-methyl-1-benzothiophene-3-carbaldehyde
CID 130820817
6-bromo-3-(difluoromethyl)-1-benzothiophen-4-amine
CID 130941806
2-amino-5-bromo-3-(methyliminomethyl)benzaldehyde
CID 177041107
6-bromo-3-chloro-1-benzothiophen-4-ol
CID 130925677
2-amino-3,5-dibromobenzaldehyde;chloroform
CID 175167427

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 3,6-dibromo-1-benzothiophene-4-carbaldehyde (CID 131138177) is 3,6-dibromo-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 3,6-dibromo-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 3,6-dibromo-1-benzothiophene-4-carbaldehyde is O=Cc1cc(Br)cc2scc(Br)c12.
What is the InChIKey of 3,6-dibromo-1-benzothiophene-4-carbaldehyde?
The InChIKey is GDOIZFPTADCMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2OS/c10-6-1-5(3-12)9-7(11)4-13-8(9)2-6/h1-4H.
What are the key properties of 3,6-dibromo-1-benzothiophene-4-carbaldehyde?
3,6-dibromo-1-benzothiophene-4-carbaldehyde has a molecular weight of 320.00 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 131138177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).