3-{[(2-fluorophenyl)methyl]amino}-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 236293
• Molecular Formular: C11H15ClFNO2S
• Molecular Mass: 279.7587032
• Monoisotopic Mass: 279.04960563
• SMILES: S1(=O)(=O)CC(NCc2c(F)cccc2)CC1.Cl
• Canonical SMILES: Fc1ccccc1CNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C11H14FNO2S.ClH/c12-11-4-2-1-3-9(11)7-13-10-5-6-16(14,15)8-10;/h1-4,10,13H,5-8H2;1H
• InChIKey: NFJVQEOOOOWUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-fluorophenyl)methyl]amino}-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-{[(2-fluorophenyl)methyl]amino}-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-{[(2-fluorophenyl)methyl]amino}-1$l^{6}-thiolane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD22196563
• PubChem SID: 164292203
• PubChem CID: 56832435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5560559
• LogD (pH = 7.4): 0.08244217
• Log P: 0.45438018
• Molar Refractivity: 60.0734 cm^3
• Polarizability: 24.200636 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 0.455

Product Information

• Purity: 95%