2-ethynylthiophene

C6H4S — CID 5246258

IUPAC2-ethynylthiophene
SMILESC#Cc1cccs1
InChIInChI=1S/C6H4S/c1-2-6-4-3-5-7-6/h1,3-5H
InChIKeyLWISLHRIEATKTM-UHFFFAOYSA-N
MW108.16 g/mol
LogP1.73
Rot. Bonds

About 2-ethynylthiophene

2-ethynylthiophene (PubChem CID 5246258) has the molecular formula C6H4S and a molecular weight of 108.16 g/mol. Its IUPAC name is 2-ethynylthiophene.

Molecular Properties

Compound Name2-ethynylthiophene
PubChem CID5246258
Molecular FormulaC6H4S
Molecular Weight108.16 g/mol
Exact Mass108.00
IUPAC Name2-ethynylthiophene
SMILESC#Cc1cccs1
InChIInChI=1S/C6H4S/c1-2-6-4-3-5-7-6/h1,3-5H
InChIKeyLWISLHRIEATKTM-UHFFFAOYSA-N
XLogP1.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethynylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethynylthiophene?
The IUPAC name of 2-ethynylthiophene (CID 5246258) is 2-ethynylthiophene.
What is the SMILES notation for 2-ethynylthiophene?
The canonical SMILES for 2-ethynylthiophene is C#Cc1cccs1.
What is the InChIKey of 2-ethynylthiophene?
The InChIKey is LWISLHRIEATKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4S/c1-2-6-4-3-5-7-6/h1,3-5H.
What are the key properties of 2-ethynylthiophene?
2-ethynylthiophene has a molecular weight of 108.16 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylthiophene is sourced from PubChem (CID 5246258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).