2-[3-(trifluoromethoxy)phenoxy]ethanethioamide

• ChemBase ID: 42769
• Molecular Formular: C9H8F3NO2S
• Molecular Mass: 251.2255296
• Monoisotopic Mass: 251.02278416
• SMILES: c1cc(cc(c1)OC(F)(F)F)OCC(=S)N
• Canonical SMILES: NC(=S)COc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2S/c10-9(11,12)15-7-3-1-2-6(4-7)14-5-8(13)16/h1-4H,5H2,(H2,13,16)
• InChIKey: OSWPIGUFRZPHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethoxy)phenoxy]ethanethioamide
• IUPAC Traditional name: 2-[3-(trifluoromethoxy)phenoxy]ethanethioamide
• Synonyms: 2-[3-(Trifluoromethoxy)phenoxy]ethanethioamide

Database IDs

• MDL Number: MFCD09152698
• PubChem SID: 162047532
• PubChem CID: 24213742

CALCULATED PROPERTIES

• Acid pKa: 11.118515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7967417
• LogD (pH = 7.4): 2.7968187
• Log P: 2.8075964
• Molar Refractivity: 51.4892 cm^3
• Polarizability: 21.132387 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 °C; 90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%