3-[(4-fluorophenyl)sulfanyl]propanamide

• ChemBase ID: 269781
• Molecular Formular: C9H10FNOS
• Molecular Mass: 199.2452032
• Monoisotopic Mass: 199.04671317
• SMILES: C(=O)(CCSc1ccc(F)cc1)N
• Canonical SMILES: NC(=O)CCSc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNOS/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H2,11,12)
• InChIKey: YUXHRHJTMUPKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfanyl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfanyl]propanamide
• Synonyms: 3-[(4-fluorophenyl)sulfanyl]propanamide

Database IDs

• MDL Number: MFCD11643161
• PubChem SID: 164325691
• PubChem CID: 43236326

CALCULATED PROPERTIES

• Acid pKa: 15.136785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5484403
• LogD (pH = 7.4): 1.5484403
• Log P: 1.5484403
• Molar Refractivity: 51.6887 cm^3
• Polarizability: 19.786064 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%