2-chloro-3-(2-phenylethynyl)thiophene

C12H7ClS — CID 153398020

IUPAC2-chloro-3-(2-phenylethynyl)thiophene
SMILESClc1sccc1C#Cc1ccccc1
InChIInChI=1S/C12H7ClS/c13-12-11(8-9-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H
InChIKeyHOQGGIVZKXTYNP-UHFFFAOYSA-N
MW218.71 g/mol
LogP3.80
Rot. Bonds

About 2-chloro-3-(2-phenylethynyl)thiophene

2-chloro-3-(2-phenylethynyl)thiophene (PubChem CID 153398020) has the molecular formula C12H7ClS and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-chloro-3-(2-phenylethynyl)thiophene.

Molecular Properties

Compound Name2-chloro-3-(2-phenylethynyl)thiophene
PubChem CID153398020
Molecular FormulaC12H7ClS
Molecular Weight218.71 g/mol
Exact Mass218.00
IUPAC Name2-chloro-3-(2-phenylethynyl)thiophene
SMILESClc1sccc1C#Cc1ccccc1
InChIInChI=1S/C12H7ClS/c13-12-11(8-9-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H
InChIKeyHOQGGIVZKXTYNP-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-chloro-3-(2-phenylethynyl)thiophene?
The IUPAC name of 2-chloro-3-(2-phenylethynyl)thiophene (CID 153398020) is 2-chloro-3-(2-phenylethynyl)thiophene.
What is the SMILES notation for 2-chloro-3-(2-phenylethynyl)thiophene?
The canonical SMILES for 2-chloro-3-(2-phenylethynyl)thiophene is Clc1sccc1C#Cc1ccccc1.
What is the InChIKey of 2-chloro-3-(2-phenylethynyl)thiophene?
The InChIKey is HOQGGIVZKXTYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClS/c13-12-11(8-9-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H.
What are the key properties of 2-chloro-3-(2-phenylethynyl)thiophene?
2-chloro-3-(2-phenylethynyl)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-chloro-3-(2-phenylethynyl)thiophene is sourced from PubChem (CID 153398020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).