2-(4-fluorophenoxy)ethanethioamide

• ChemBase ID: 250225
• Molecular Formular: C8H8FNOS
• Molecular Mass: 185.2186232
• Monoisotopic Mass: 185.0310631
• SMILES: C(=S)(COc1ccc(F)cc1)N
• Canonical SMILES: NC(=S)COc1ccc(cc1)F
• InChI: InChI=1S/C8H8FNOS/c9-6-1-3-7(4-2-6)11-5-8(10)12/h1-4H,5H2,(H2,10,12)
• InChIKey: BXLASEYJOHOIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)ethanethioamide
• IUPAC Traditional name: 2-(4-fluorophenoxy)ethanethioamide
• Synonyms: 2-(4-fluorophenoxy)ethanethioamide

Database IDs

• CAS Number: 35370-93-5
• MDL Number: MFCD07339558
• PubChem SID: 164306135
• PubChem CID: 7130817

CALCULATED PROPERTIES

• Acid pKa: 11.101978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5183196
• LogD (pH = 7.4): 1.518396
• Log P: 1.5191867
• Molar Refractivity: 48.6353 cm^3
• Polarizability: 18.91666 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%