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

• ChemBase ID: 142752
• Molecular Formular: C24H16OS
• Molecular Mass: 352.44824
• Monoisotopic Mass: 352.09218613
• SMILES: CC(=O)Sc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1
• Canonical SMILES: CC(=O)Sc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C24H16OS/c1-19(25)26-24-17-15-23(16-18-24)14-13-22-11-9-21(10-12-22)8-7-20-5-3-2-4-6-20/h2-6,9-12,15-18H,1H3
• InChIKey: ZWLJTQTZLWBSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{2-[4-(2-phenylethynyl)phenyl]ethynyl}phenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(4-{2-[4-(2-phenylethynyl)phenyl]ethynyl}phenyl)sulfanyl]ethanone
• Synonyms: Thioacetic acid S-[4-[4-(phenylethynyl)phenyl]ethynyl]benzene-thiol ester; S-[4-[2-[4-(2-Phenylethynyl)phenyl]ethynyl]phenyl] thioacetate; 硫代乙酸S-[4-[[4-(苯乙炔基)苯基]乙炔基]苯硫醇酯; S-[4-[2-[4-(2-苯乙炔基)苯基]乙炔基]苯基]硫代乙酸酯

Database IDs

• CAS Number: 356590-07-3
• MDL Number: MFCD16621453
• PubChem SID: 162236978
• PubChem CID: 59029892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2972
• LogD (pH = 7.4): 6.2972
• Log P: 6.2972
• Molar Refractivity: 99.3069 cm^3
• Polarizability: 41.539948 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 191-196 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C24H16OS

DETAILS

Sigma Aldrich - 718378

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