N-(4-fluorophenyl)-2-sulfanylacetamide

• ChemBase ID: 60812
• Molecular Formular: C8H8FNOS
• Molecular Mass: 185.2186232
• Monoisotopic Mass: 185.0310631
• SMILES: C(=O)(Nc1ccc(F)cc1)CS
• Canonical SMILES: SCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C8H8FNOS/c9-6-1-3-7(4-2-6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)
• InChIKey: PDDDWWIWBOYWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2-sulfanylacetamide
• Synonyms: N1-(4-fluorophenyl)-2-mercaptoacetamide; N-(4-Fluorophenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD00115449
• PubChem SID: 162026553
• PubChem CID: 715358

CALCULATED PROPERTIES

• Acid pKa: 9.447237
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.580178
• LogD (pH = 7.4): 1.5766257
• Log P: 1.5802236
• Molar Refractivity: 48.9666 cm^3
• Polarizability: 17.959572 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false