ethyl 4-(ethylsulfanyl)-3-oxobutanoate

• ChemBase ID: 237565
• Molecular Formular: C8H14O3S
• Molecular Mass: 190.25996
• Monoisotopic Mass: 190.06636531
• SMILES: C(C(=O)OCC)C(=O)CSCC
• Canonical SMILES: CCSCC(=O)CC(=O)OCC
• InChI: InChI=1S/C8H14O3S/c1-3-11-8(10)5-7(9)6-12-4-2/h3-6H2,1-2H3
• InChIKey: UTENOVKBCBCNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(ethylsulfanyl)-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-(ethylsulfanyl)-3-oxobutanoate
• Synonyms: ethyl 4-(ethylsulfanyl)-3-oxobutanoate

Database IDs

• MDL Number: MFCD19596751
• PubChem SID: 164293475
• PubChem CID: 54370992

CALCULATED PROPERTIES

• Acid pKa: 9.866484
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6011295
• LogD (pH = 7.4): 1.5996681
• Log P: 1.3678149
• Molar Refractivity: 49.3346 cm^3
• Polarizability: 19.399275 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%