5-(2-phenylethynyl)thiophene-2-carbaldehyde

C13H8OS — CID 2737140

IUPAC5-(2-phenylethynyl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyYFMUACLZRVJOBK-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.96
Rot. Bonds1

About 5-(2-phenylethynyl)thiophene-2-carbaldehyde

5-(2-phenylethynyl)thiophene-2-carbaldehyde (PubChem CID 2737140) has the molecular formula C13H8OS and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-(2-phenylethynyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-phenylethynyl)thiophene-2-carbaldehyde
PubChem CID2737140
Molecular FormulaC13H8OS
Molecular Weight212.27 g/mol
Exact Mass212.03
IUPAC Name5-(2-phenylethynyl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyYFMUACLZRVJOBK-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethynyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(2-phenylethynyl)thiophene-2-carbaldehyde (CID 2737140) is 5-(2-phenylethynyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(2-phenylethynyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(2-phenylethynyl)thiophene-2-carbaldehyde is O=Cc1ccc(C#Cc2ccccc2)s1.
What is the InChIKey of 5-(2-phenylethynyl)thiophene-2-carbaldehyde?
The InChIKey is YFMUACLZRVJOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H.
What are the key properties of 5-(2-phenylethynyl)thiophene-2-carbaldehyde?
5-(2-phenylethynyl)thiophene-2-carbaldehyde has a molecular weight of 212.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 2737140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).