2-[2-(4-methylphenyl)ethynyl]thiophene

C13H10S — CID 3798391

IUPAC2-[2-(4-methylphenyl)ethynyl]thiophene
SMILESCc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C13H10S/c1-11-4-6-12(7-5-11)8-9-13-3-2-10-14-13/h2-7,10H,1H3
InChIKeyHQCAKBZFSYMUGL-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.46
Rot. Bonds

About 2-[2-(4-methylphenyl)ethynyl]thiophene

2-[2-(4-methylphenyl)ethynyl]thiophene (PubChem CID 3798391) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynyl]thiophene
PubChem CID3798391
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name2-[2-(4-methylphenyl)ethynyl]thiophene
SMILESCc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C13H10S/c1-11-4-6-12(7-5-11)8-9-13-3-2-10-14-13/h2-7,10H,1H3
InChIKeyHQCAKBZFSYMUGL-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethynyl]thiophene?
The IUPAC name of 2-[2-(4-methylphenyl)ethynyl]thiophene (CID 3798391) is 2-[2-(4-methylphenyl)ethynyl]thiophene.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynyl]thiophene?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynyl]thiophene is Cc1ccc(C#Cc2cccs2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynyl]thiophene?
The InChIKey is HQCAKBZFSYMUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-11-4-6-12(7-5-11)8-9-13-3-2-10-14-13/h2-7,10H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethynyl]thiophene?
2-[2-(4-methylphenyl)ethynyl]thiophene has a molecular weight of 198.29 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynyl]thiophene is sourced from PubChem (CID 3798391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).