3-methyl-4-(2-phenylethynyl)thiophene

C13H10S — CID 163488633

IUPAC3-methyl-4-(2-phenylethynyl)thiophene
SMILESCc1cscc1C#Cc1ccccc1
InChIInChI=1S/C13H10S/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,1H3
InChIKeyCKRSGYFJVLPYLN-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.46
Rot. Bonds

About 3-methyl-4-(2-phenylethynyl)thiophene

3-methyl-4-(2-phenylethynyl)thiophene (PubChem CID 163488633) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methyl-4-(2-phenylethynyl)thiophene.

Molecular Properties

Compound Name3-methyl-4-(2-phenylethynyl)thiophene
PubChem CID163488633
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name3-methyl-4-(2-phenylethynyl)thiophene
SMILESCc1cscc1C#Cc1ccccc1
InChIInChI=1S/C13H10S/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,1H3
InChIKeyCKRSGYFJVLPYLN-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 3-methyl-4-(2-phenylethynyl)thiophene?
The IUPAC name of 3-methyl-4-(2-phenylethynyl)thiophene (CID 163488633) is 3-methyl-4-(2-phenylethynyl)thiophene.
What is the SMILES notation for 3-methyl-4-(2-phenylethynyl)thiophene?
The canonical SMILES for 3-methyl-4-(2-phenylethynyl)thiophene is Cc1cscc1C#Cc1ccccc1.
What is the InChIKey of 3-methyl-4-(2-phenylethynyl)thiophene?
The InChIKey is CKRSGYFJVLPYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,1H3.
What are the key properties of 3-methyl-4-(2-phenylethynyl)thiophene?
3-methyl-4-(2-phenylethynyl)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 3-methyl-4-(2-phenylethynyl)thiophene is sourced from PubChem (CID 163488633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).