5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde

C9H5BrOS2 — CID 130839129

IUPAC5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(Br)cc(S)c2sccc12
InChIInChI=1S/C9H5BrOS2/c10-7-3-8(12)9-5(1-2-13-9)6(7)4-11/h1-4,12H
InChIKeyVNNZOEVBLNKBLI-UHFFFAOYSA-N
MW273.18 g/mol
LogP3.77
Rot. Bonds1

About 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde

5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde (PubChem CID 130839129) has the molecular formula C9H5BrOS2 and a molecular weight of 273.18 g/mol. Its IUPAC name is 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
PubChem CID130839129
Molecular FormulaC9H5BrOS2
Molecular Weight273.18 g/mol
Exact Mass271.90
IUPAC Name5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(Br)cc(S)c2sccc12
InChIInChI=1S/C9H5BrOS2/c10-7-3-8(12)9-5(1-2-13-9)6(7)4-11/h1-4,12H
InChIKeyVNNZOEVBLNKBLI-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-1-benzothiophene-7-thiol
CID 131031238
4,7-dibromo-1-benzothiophene-5-thiol
CID 130926470
4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130839267
4,7-dibromo-1-benzothiophene-5-carbaldehyde
CID 130914405
4-bromothieno[2,3-c]thiophene-6-carbaldehyde
CID 175029996
5-iodo-7-methoxy-1-benzothiophene-4-carbaldehyde
CID 130821345
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130884273
5-chloro-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130866354
6-iodo-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 130913388
5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130898631
4-amino-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131145165

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde (CID 130839129) is 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde is O=Cc1c(Br)cc(S)c2sccc12.
What is the InChIKey of 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
The InChIKey is VNNZOEVBLNKBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrOS2/c10-7-3-8(12)9-5(1-2-13-9)6(7)4-11/h1-4,12H.
What are the key properties of 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde has a molecular weight of 273.18 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130839129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).