2-(3-fluorophenyl)ethanethioamide

• ChemBase ID: 248498
• Molecular Formular: C8H8FNS
• Molecular Mass: 169.2192232
• Monoisotopic Mass: 169.03614848
• SMILES: C(=S)(Cc1cc(F)ccc1)N
• Canonical SMILES: NC(=S)Cc1cccc(c1)F
• InChI: InChI=1S/C8H8FNS/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: OIQNCQCTDHBVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(3-fluorophenyl)ethanethioamide
• Synonyms: 2-(3-fluorophenyl)ethanethioamide

Database IDs

• MDL Number: MFCD09814639
• PubChem SID: 164304408
• PubChem CID: 20117076

CALCULATED PROPERTIES

• Acid pKa: 12.583194
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8365824
• LogD (pH = 7.4): 1.8365849
• Log P: 1.836623
• Molar Refractivity: 47.3951 cm^3
• Polarizability: 18.223907 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%