2-(2-phenylethynyl)thiophene

C12H8S — CID 1238176

IUPAC2-(2-phenylethynyl)thiophene
SMILESC(#Cc1cccs1)c1ccccc1
InChIInChI=1S/C12H8S/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-7,10H
InChIKeyVFSMPIIWVPBPLL-UHFFFAOYSA-N
MW184.26 g/mol
LogP3.15
Rot. Bonds

About 2-(2-phenylethynyl)thiophene

2-(2-phenylethynyl)thiophene (PubChem CID 1238176) has the molecular formula C12H8S and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-(2-phenylethynyl)thiophene.

Molecular Properties

Compound Name2-(2-phenylethynyl)thiophene
PubChem CID1238176
Molecular FormulaC12H8S
Molecular Weight184.26 g/mol
Exact Mass184.03
IUPAC Name2-(2-phenylethynyl)thiophene
SMILESC(#Cc1cccs1)c1ccccc1
InChIInChI=1S/C12H8S/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-7,10H
InChIKeyVFSMPIIWVPBPLL-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 53.15
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-phenylethynyl)thiophene?
The IUPAC name of 2-(2-phenylethynyl)thiophene (CID 1238176) is 2-(2-phenylethynyl)thiophene.
What is the SMILES notation for 2-(2-phenylethynyl)thiophene?
The canonical SMILES for 2-(2-phenylethynyl)thiophene is C(#Cc1cccs1)c1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)thiophene?
The InChIKey is VFSMPIIWVPBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-7,10H.
What are the key properties of 2-(2-phenylethynyl)thiophene?
2-(2-phenylethynyl)thiophene has a molecular weight of 184.26 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)thiophene is sourced from PubChem (CID 1238176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).