ethyl 2,2-difluoro-2-sulfanylacetate

• ChemBase ID: 168507
• Molecular Formular: C4H6F2O2S
• Molecular Mass: 156.1510464
• Monoisotopic Mass: 156.00565687
• SMILES: C(=O)(C(S)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(S)(F)F
• InChI: InChI=1S/C4H6F2O2S/c1-2-8-3(7)4(5,6)9/h9H,2H2,1H3
• InChIKey: LJLQSFIWPSUAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-2-sulfanylacetate
• IUPAC Traditional name: ethyl 2,2-difluoro-2-sulfanylacetate
• Synonyms: 2,2-Difluoro-2-mercapto-acetic Acid Ethyl Ester; Ethyl Difluorothioacetate

Database IDs

• CAS Number: 1076198-05-4
• PubChem SID: 162262639
• PubChem CID: 29979813

CALCULATED PROPERTIES

• Acid pKa: 5.984256
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4719422
• LogD (pH = 7.4): 0.61135733
• Log P: 1.5849814
• Molar Refractivity: 30.7587 cm^3
• Polarizability: 11.72491 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true