4-(4-chlorophenyl)-2-ethynylthiophene

C12H7ClS — CID 171393346

IUPAC4-(4-chlorophenyl)-2-ethynylthiophene
SMILESC#Cc1cc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C12H7ClS/c1-2-12-7-10(8-14-12)9-3-5-11(13)6-4-9/h1,3-8H
InChIKeyRBIVDNINIOFRRA-UHFFFAOYSA-N
MW218.71 g/mol
LogP4.05
Rot. Bonds1

About 4-(4-chlorophenyl)-2-ethynylthiophene

4-(4-chlorophenyl)-2-ethynylthiophene (PubChem CID 171393346) has the molecular formula C12H7ClS and a molecular weight of 218.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethynylthiophene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethynylthiophene
PubChem CID171393346
Molecular FormulaC12H7ClS
Molecular Weight218.71 g/mol
Exact Mass218.00
IUPAC Name4-(4-chlorophenyl)-2-ethynylthiophene
SMILESC#Cc1cc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C12H7ClS/c1-2-12-7-10(8-14-12)9-3-5-11(13)6-4-9/h1,3-8H
InChIKeyRBIVDNINIOFRRA-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-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 4-(4-chlorophenyl)-2-ethynylthiophene?
The IUPAC name of 4-(4-chlorophenyl)-2-ethynylthiophene (CID 171393346) is 4-(4-chlorophenyl)-2-ethynylthiophene.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethynylthiophene?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethynylthiophene is C#Cc1cc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethynylthiophene?
The InChIKey is RBIVDNINIOFRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClS/c1-2-12-7-10(8-14-12)9-3-5-11(13)6-4-9/h1,3-8H.
What are the key properties of 4-(4-chlorophenyl)-2-ethynylthiophene?
4-(4-chlorophenyl)-2-ethynylthiophene has a molecular weight of 218.71 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethynylthiophene is sourced from PubChem (CID 171393346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).