2-(2,4-difluorophenoxy)ethanethioamide

• ChemBase ID: 42772
• Molecular Formular: C8H7F2NOS
• Molecular Mass: 203.2090864
• Monoisotopic Mass: 203.02164129
• SMILES: c1(cc(ccc1OCC(=S)N)F)F
• Canonical SMILES: NC(=S)COc1ccc(cc1F)F
• InChI: InChI=1S/C8H7F2NOS/c9-5-1-2-7(6(10)3-5)12-4-8(11)13/h1-3H,4H2,(H2,11,13)
• InChIKey: WKINTGKIAGCNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)ethanethioamide
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)ethanethioamide
• Synonyms: 2-(2,4-Difluorophenoxy)ethanethioamide

Database IDs

• MDL Number: MFCD09152699
• PubChem SID: 162047535
• PubChem CID: 24213744

CALCULATED PROPERTIES

• Acid pKa: 11.130634
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6512873
• LogD (pH = 7.4): 1.6513622
• Log P: 1.6618887
• Molar Refractivity: 48.8517 cm^3
• Polarizability: 18.655293 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115 °C; 114-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%