2-{3-[(ethoxymethanethioyl)sulfanyl]phenyl}acetic acid

• ChemBase ID: 168374
• Molecular Formular: C11H12O3S2
• Molecular Mass: 256.34118
• Monoisotopic Mass: 256.02278624
• SMILES: c1(cccc(c1)SC(=S)OCC)CC(=O)O
• Canonical SMILES: CCOC(=S)Sc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C11H12O3S2/c1-2-14-11(15)16-9-5-3-4-8(6-9)7-10(12)13/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: OTIPMZYJCDQQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(ethoxymethanethioyl)sulfanyl]phenyl}acetic acid
• IUPAC Traditional name: {3-[(ethoxymethanethioyl)sulfanyl]phenyl}acetic acid
• Synonyms: 3-[(Ethoxythioxomethyl)thio]benzeneacetic Acid; 3-Ethoxythiocarbonylsulfamylphenyl Acetic Acid

Database IDs

• CAS Number: 887354-92-9
• PubChem SID: 162262506
• PubChem CID: 29979626

CALCULATED PROPERTIES

• Acid pKa: 3.9884522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0382066
• LogD (pH = 7.4): 0.3931222
• Log P: 3.5587783
• Molar Refractivity: 69.3044 cm^3
• Polarizability: 27.251202 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - E892965

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.