2-(hept-2-yn-1-ylsulfanyl)phenyl acetate

• ChemBase ID: 169885
• Molecular Formular: C15H18O2S
• Molecular Mass: 262.36722
• Monoisotopic Mass: 262.10275082
• SMILES: c1cccc(c1OC(=O)C)SCC#CCCCC
• Canonical SMILES: CCCCC#CCSc1ccccc1OC(=O)C
• InChI: InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
• InChIKey: GXMBHQRROXQUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hept-2-yn-1-ylsulfanyl)phenyl acetate
• IUPAC Traditional name: 2-(hept-2-yn-1-ylsulfanyl)phenyl acetate
• Synonyms: APHS; 2-(2-Heptynylthio)phenol Acetate

Database IDs

• CAS Number: 209125-28-0
• PubChem SID: 162264017
• PubChem CID: 2211

CALCULATED PROPERTIES

• Molar Refractivity: 76.8825 cm^3
• Polarizability: 29.601057 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5031652
• LogD (pH = 7.4): 4.5031652
• Log P: 4.5031652

DETAILS

Toronto Research Chemicals - H288500

An O-acetyl, S-alkyl thio ether of 2-thio phenol. It is a potent inhibitor of both COX-1 and COX-2, with IC50 values of 17 and 0.8uM for human recombinant COX-1 and COX-2 respectively. APHS exhibits 20-fold selectivity toward the inhibition of COX-2, ye

REFERENCES

• Kalgutkar, A.S., et a.: Science, 280, 1268 (1998)