ethyl 3-oxo-4-sulfanylbutanoate

• ChemBase ID: 286018
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: C(C(=O)OCC)C(=O)CS
• Canonical SMILES: CCOC(=O)CC(=O)CS
• InChI: InChI=1S/C6H10O3S/c1-2-9-6(8)3-5(7)4-10/h10H,2-4H2,1H3
• InChIKey: HKMVJYJNQSCOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-4-sulfanylbutanoate
• IUPAC Traditional name: ethyl 3-oxo-4-sulfanylbutanoate
• Synonyms: ethyl 3-oxo-4-sulfanylbutanoate

Database IDs

• MDL Number: MFCD16877502
• PubChem SID: 180671549
• PubChem CID: 53486789

CALCULATED PROPERTIES

• Acid pKa: 9.377369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96105397
• LogD (pH = 7.4): 0.95675135
• Log P: 0.7277757
• Molar Refractivity: 39.8858 cm^3
• Polarizability: 15.737484 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%