2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid

C12H10O2S — CID 143449144

IUPAC2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C#CC2CS2)cc1
InChIInChI=1S/C12H10O2S/c13-12(14)7-10-3-1-9(2-4-10)5-6-11-8-15-11/h1-4,11H,7-8H2,(H,13,14)
InChIKeySKFSFQURMIZAST-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.78
Rot. Bonds2

About 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid

2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid (PubChem CID 143449144) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid
PubChem CID143449144
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C#CC2CS2)cc1
InChIInChI=1S/C12H10O2S/c13-12(14)7-10-3-1-9(2-4-10)5-6-11-8-15-11/h1-4,11H,7-8H2,(H,13,14)
InChIKeySKFSFQURMIZAST-UHFFFAOYSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid 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 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid (CID 143449144) is 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid is O=C(O)Cc1ccc(C#CC2CS2)cc1.
What is the InChIKey of 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid?
The InChIKey is SKFSFQURMIZAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c13-12(14)7-10-3-1-9(2-4-10)5-6-11-8-15-11/h1-4,11H,7-8H2,(H,13,14).
What are the key properties of 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid?
2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid has a molecular weight of 218.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(thiiran-2-yl)ethynyl]phenyl]acetic acid is sourced from PubChem (CID 143449144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).