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

C12H7ClS — CID 11974502

IUPAC2-[2-(4-chlorophenyl)ethynyl]thiophene
SMILESClc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C12H7ClS/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9H
InChIKeyOQZPFKXKFGJSNV-UHFFFAOYSA-N
MW218.71 g/mol
LogP3.80
Rot. Bonds

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

2-[2-(4-chlorophenyl)ethynyl]thiophene (PubChem CID 11974502) has the molecular formula C12H7ClS and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethynyl]thiophene
PubChem CID11974502
Molecular FormulaC12H7ClS
Molecular Weight218.71 g/mol
Exact Mass218.00
IUPAC Name2-[2-(4-chlorophenyl)ethynyl]thiophene
SMILESClc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C12H7ClS/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9H
InChIKeyOQZPFKXKFGJSNV-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 53.80
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-chlorophenyl)ethynyl]thiophene?
The IUPAC name of 2-[2-(4-chlorophenyl)ethynyl]thiophene (CID 11974502) is 2-[2-(4-chlorophenyl)ethynyl]thiophene.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethynyl]thiophene?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethynyl]thiophene is Clc1ccc(C#Cc2cccs2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethynyl]thiophene?
The InChIKey is OQZPFKXKFGJSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClS/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9H.
What are the key properties of 2-[2-(4-chlorophenyl)ethynyl]thiophene?
2-[2-(4-chlorophenyl)ethynyl]thiophene has a molecular weight of 218.71 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethynyl]thiophene is sourced from PubChem (CID 11974502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).