4-(5-amino-2-fluorophenyl)-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 260208
• Molecular Formular: C10H13FN2O2S
• Molecular Mass: 244.2858232
• Monoisotopic Mass: 244.06817689
• SMILES: S1(=O)(=O)CCN(c2cc(N)ccc2F)CC1
• Canonical SMILES: Fc1ccc(cc1N1CCS(=O)(=O)CC1)N
• InChI: InChI=1S/C10H13FN2O2S/c11-9-2-1-8(12)7-10(9)13-3-5-16(14,15)6-4-13/h1-2,7H,3-6,12H2
• InChIKey: RJBPIEKPVIDIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-2-fluorophenyl)-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(5-amino-2-fluorophenyl)-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 4-(5-amino-2-fluorophenyl)-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD11212841
• PubChem SID: 164316118
• PubChem CID: 43164158

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.033386566
• LogD (pH = 7.4): 0.0551379
• Log P: 0.055422463
• Molar Refractivity: 61.0052 cm^3
• Polarizability: 23.176023 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%