3-fluoro-4-(methylsulfanyl)benzamide

• ChemBase ID: 97053
• Molecular Formular: C8H8FNOS
• Molecular Mass: 185.2186232
• Monoisotopic Mass: 185.0310631
• SMILES: S(c1c(cc(cc1)C(=O)N)F)C
• Canonical SMILES: CSc1ccc(cc1F)C(=O)N
• InChI: InChI=1S/C8H8FNOS/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H2,10,11)
• InChIKey: ZZKRQQWAYVQCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(methylsulfanyl)benzamide
• IUPAC Traditional name: 3-fluoro-4-(methylsulfanyl)benzamide
• Synonyms: 3-Fluoro-4-(methylsulphanyl)benzamide; 4-Carbamoyl-2-fluorothioanisole; 3-Fluoro-4-(methylthio)benzamide 97%

Database IDs

• CAS Number: 175277-87-9
• MDL Number: MFCD00673179
• PubChem SID: 162083680
• PubChem CID: 2737407

CALCULATED PROPERTIES

• Acid pKa: 13.855351
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5948051
• LogD (pH = 7.4): 1.5948054
• Log P: 1.5948052
• Molar Refractivity: 48.1117 cm^3
• Polarizability: 17.755943 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• Storage Warning: Irritant/Stench