ethyl 5-(tert-butylsulfanyl)-2,2-dimethyl-4-oxopentanoate

• ChemBase ID: 168449
• Molecular Formular: C13H24O3S
• Molecular Mass: 260.39286
• Monoisotopic Mass: 260.14461563
• SMILES: C(=O)(C(CC(=O)CSC(C)(C)C)(C)C)OCC
• Canonical SMILES: CCOC(=O)C(CC(=O)CSC(C)(C)C)(C)C
• InChI: InChI=1S/C13H24O3S/c1-7-16-11(15)13(5,6)8-10(14)9-17-12(2,3)4/h7-9H2,1-6H3
• InChIKey: JOLZUPPVNMMVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(tert-butylsulfanyl)-2,2-dimethyl-4-oxopentanoate
• IUPAC Traditional name: ethyl 5-(tert-butylsulfanyl)-2,2-dimethyl-4-oxopentanoate
• Synonyms: 5-(tert-Butylthio)-2,2-dimethyl-4-oxopentanoic Acid Ethyl Ester; 5-[(1,1-Dimethylethyl)thio]-2,2-dimethyl-4-oxo-pentanoic Acid Ethyl Ester; Ethyl 5-tert-Butylthio-2,2-dimethyl-4-oxopentanoate

Database IDs

• CAS Number: 136558-13-9
• PubChem SID: 162262581
• PubChem CID: 3576811

CALCULATED PROPERTIES

• Acid pKa: 17.600853
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8890455
• LogD (pH = 7.4): 2.8890455
• Log P: 2.8890455
• Molar Refractivity: 72.1147 cm^3
• Polarizability: 28.579815 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil
• Boiling Point: 110-132°C

Safety Information

• Storage Condition: Refrigerator