ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate

• ChemBase ID: 168519
• Molecular Formular: C13H18O2S
• Molecular Mass: 238.34582
• Monoisotopic Mass: 238.10275082
• SMILES: c1cc(ccc1CC(C(=O)OCC)(C)C)S
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)S)(C)C
• InChI: InChI=1S/C13H18O2S/c1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10/h5-8,16H,4,9H2,1-3H3
• InChIKey: GARCOZSVVMBQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
• IUPAC Traditional name: ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
• Synonyms: 4-Mercapto-α,α-dimethyl-benzenepropanoic Acid Ethyl Ester; 3-(4-Mercaptophenyl)-2,2-dimethylpropionic Acid Ethyl Ester; Ethyl 2,2-Dimethyl-3-(4-mercaptophenyl)propionate

Database IDs

• CAS Number: 869853-73-6
• PubChem SID: 162262651
• PubChem CID: 4114055

CALCULATED PROPERTIES

• Acid pKa: 6.3288174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.692819
• LogD (pH = 7.4): 2.8027256
• Log P: 3.7504725
• Molar Refractivity: 68.5696 cm^3
• Polarizability: 27.023191 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere