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

C12H7ClS2 — CID 154719973

IUPAC2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene
SMILESClc1ccc(SC#Cc2cccs2)cc1
InChIInChI=1S/C12H7ClS2/c13-10-3-5-12(6-4-10)15-9-7-11-2-1-8-14-11/h1-6,8H
InChIKeyONEDWXOWINRKSN-UHFFFAOYSA-N
MW250.78 g/mol
LogP4.50
Rot. Bonds1

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

2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene (PubChem CID 154719973) has the molecular formula C12H7ClS2 and a molecular weight of 250.78 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene
PubChem CID154719973
Molecular FormulaC12H7ClS2
Molecular Weight250.78 g/mol
Exact Mass249.97
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene
SMILESClc1ccc(SC#Cc2cccs2)cc1
InChIInChI=1S/C12H7ClS2/c13-10-3-5-12(6-4-10)15-9-7-11-2-1-8-14-11/h1-6,8H
InChIKeyONEDWXOWINRKSN-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)sulfanylethynyl]thiophene?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene (CID 154719973) is 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene is Clc1ccc(SC#Cc2cccs2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene?
The InChIKey is ONEDWXOWINRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClS2/c13-10-3-5-12(6-4-10)15-9-7-11-2-1-8-14-11/h1-6,8H.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene?
2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene has a molecular weight of 250.78 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethynyl]thiophene is sourced from PubChem (CID 154719973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).