Thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester

• CAS: 267007-83-0
• Catalog Number: ACM267007830
• Category: Biomaterials
• Molecular Weight: 426.54992
• Molecular Formula: C₂₆H₁₈O₂S₂
• Synonyms: S,Sμ-[1,4-Phenylenebis(2,1-ethynediyl-4,1-phenylene)]bis(thioacetate);Thioacetic acid S-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl] ester;S,S-[1,4-Phenylenebis(2,1-ethynediyl-4,1-phenylene)]bis(thioacetate) 97% (HPLC)
• IUPAC Name: S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
• Canonical SMILES: CC(=O)SC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)SC(=O)C
• InChI Key: HTBKJDXAIPKGEY-UHFFFAOYSA-N
• Exact Mass: 426.07500
• H-Bond Acceptor: 4
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The molecular formula is C26H18O2S2.

What is the molecular weight of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The molecular weight is 426.6 g/mol.

What is the IUPAC name of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The IUPAC name is S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

What is the InChI of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The InChI is InChI=1S/C26H18O2S2/c1-19(27)29-25-15-11-23(12-16-25)9-7-21-3-5-22(6-4-21)8-10-24-13-17-26(18-14-24)30-20(2)28/h3-6,11-18H,1-2H3.

What is the InChIKey of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The InChIKey is HTBKJDXAIPKGEY-UHFFFAOYSA-N.

What is the canonical SMILES of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The canonical SMILES is CC(=O)SC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)SC(=O)C.

What is the CAS number of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The CAS number is 267007-83-0.

How many heavy atoms are present in thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

There are 30 heavy atoms present.

What is the topological polar surface area of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The topological polar surface area is 84.7Ų.

Is thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester a canonicalized compound?

Yes, thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester is canonicalized.