1-({4-[2-(4-{2-[4-(acetylsulfanyl)phenyl]ethynyl}phenyl)ethynyl]phenyl}sulfanyl)ethan-1-one

• ChemBase ID: 142754
• Molecular Formular: C26H18O2S2
• Molecular Mass: 426.54992
• Monoisotopic Mass: 426.07482182
• SMILES: CC(=O)Sc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)SC(=O)C
• Canonical SMILES: CC(=O)Sc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)SC(=O)C
• InChI: 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
• InChIKey: HTBKJDXAIPKGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(4-{2-[4-(acetylsulfanyl)phenyl]ethynyl}phenyl)ethynyl]phenyl}sulfanyl)ethan-1-one
• IUPAC Traditional name: 1-({4-[2-(4-{2-[4-(acetylsulfanyl)phenyl]ethynyl}phenyl)ethynyl]phenyl}sulfanyl)ethanone
• Synonyms: Thioacetic acid S-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl] ester; S,S′-[1,4-Phenylenebis(2,1-ethynediyl-4,1-phenylene)]bis(thioacetate); S,S′-[1,4-亚苯基二(2,1-乙炔二基-4,1-亚苯基)]双(硫代乙酸酯)

Database IDs

• CAS Number: 267007-83-0
• MDL Number: MFCD16621452
• PubChem SID: 162236980
• PubChem CID: 12163703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3790154
• LogD (pH = 7.4): 6.3790154
• Log P: 6.3790154
• Molar Refractivity: 116.8826 cm^3
• Polarizability: 48.311596 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 179-189 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (HPLC)
• Empirical Formula (Hill Notation): C26H18O2S2

DETAILS

Sigma Aldrich - 718351

Packaging
100 mg in glass bottle
Protocols & Applications
Thioacetate Deprotection Procedure