2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene

C13H9FS — CID 141140890

IUPAC2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene
SMILESCc1cc(C#Cc2cccs2)ccc1F
InChIInChI=1S/C13H9FS/c1-10-9-11(5-7-13(10)14)4-6-12-3-2-8-15-12/h2-3,5,7-9H,1H3
InChIKeyDZRSQWKLWDFFQB-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.60
Rot. Bonds

About 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene

2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene (PubChem CID 141140890) has the molecular formula C13H9FS and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene
PubChem CID141140890
Molecular FormulaC13H9FS
Molecular Weight216.28 g/mol
Exact Mass216.04
IUPAC Name2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene
SMILESCc1cc(C#Cc2cccs2)ccc1F
InChIInChI=1S/C13H9FS/c1-10-9-11(5-7-13(10)14)4-6-12-3-2-8-15-12/h2-3,5,7-9H,1H3
InChIKeyDZRSQWKLWDFFQB-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.60
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-fluoro-3-methylphenyl)ethynyl]thiophene?
The IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene (CID 141140890) is 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene.
What is the SMILES notation for 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene?
The canonical SMILES for 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene is Cc1cc(C#Cc2cccs2)ccc1F.
What is the InChIKey of 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene?
The InChIKey is DZRSQWKLWDFFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FS/c1-10-9-11(5-7-13(10)14)4-6-12-3-2-8-15-12/h2-3,5,7-9H,1H3.
What are the key properties of 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene?
2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene has a molecular weight of 216.28 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene is sourced from PubChem (CID 141140890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).