4,7-dibromo-1-benzothiophene-5-carbaldehyde

C9H4Br2OS — CID 130914405

IUPAC4,7-dibromo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc(Br)c2sccc2c1Br
InChIInChI=1S/C9H4Br2OS/c10-7-3-5(4-12)8(11)6-1-2-13-9(6)7/h1-4H
InChIKeyPHANNXKGRJVQKF-UHFFFAOYSA-N
MW320.00 g/mol
LogP4.24
Rot. Bonds1

About 4,7-dibromo-1-benzothiophene-5-carbaldehyde

4,7-dibromo-1-benzothiophene-5-carbaldehyde (PubChem CID 130914405) has the molecular formula C9H4Br2OS and a molecular weight of 320.00 g/mol. Its IUPAC name is 4,7-dibromo-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name4,7-dibromo-1-benzothiophene-5-carbaldehyde
PubChem CID130914405
Molecular FormulaC9H4Br2OS
Molecular Weight320.00 g/mol
Exact Mass317.83
IUPAC Name4,7-dibromo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc(Br)c2sccc2c1Br
InChIInChI=1S/C9H4Br2OS/c10-7-3-5(4-12)8(11)6-1-2-13-9(6)7/h1-4H
InChIKeyPHANNXKGRJVQKF-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-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 130925488
4,7-dibromo-1-benzothiophene-5-thiol
CID 130926470
5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130839129
6,7-difluoro-1-benzothiophene-4-carbaldehyde
CID 130961010
7-bromo-4-chloro-1-benzothiophen-5-amine
CID 130961119
4-bromothieno[2,3-c]thiophene-6-carbaldehyde
CID 175029996
4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130839267
6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 131124405
7-amino-6-iodo-1-benzothiophene-4-carbaldehyde
CID 130956743
4-amino-7-hydroxy-1-benzothiophene-5-carbaldehyde
CID 130855197
2-bromothiophene-3-carbaldehyde;ethane
CID 144931320
7-bromo-5-chloro-4-methyl-1-benzothiophene
CID 130969844

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 4,7-dibromo-1-benzothiophene-5-carbaldehyde (CID 130914405) is 4,7-dibromo-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 4,7-dibromo-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 4,7-dibromo-1-benzothiophene-5-carbaldehyde is O=Cc1cc(Br)c2sccc2c1Br.
What is the InChIKey of 4,7-dibromo-1-benzothiophene-5-carbaldehyde?
The InChIKey is PHANNXKGRJVQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2OS/c10-7-3-5(4-12)8(11)6-1-2-13-9(6)7/h1-4H.
What are the key properties of 4,7-dibromo-1-benzothiophene-5-carbaldehyde?
4,7-dibromo-1-benzothiophene-5-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 4,7-dibromo-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 130914405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).