6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

• ChemBase ID: 253264
• Molecular Formular: C12H12FNO3S
• Molecular Mass: 269.2919832
• Monoisotopic Mass: 269.05219247
• SMILES: N1C(=O)C(SCC1C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: O=C1NC(CSC1Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C12H12FNO3S/c13-8-4-2-1-3-7(8)5-10-11(15)14-9(6-18-10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)
• InChIKey: QCAFIHFRESDDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
• IUPAC Traditional name: 6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
• Synonyms: 6-(2-fluorobenzyl)-5-oxothiomorpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040410
• PubChem SID: 164309174
• PubChem CID: 16227724

CALCULATED PROPERTIES

• Acid pKa: 3.5408342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51889944
• LogD (pH = 7.4): -1.9293271
• Log P: 1.4334842
• Molar Refractivity: 65.2362 cm^3
• Polarizability: 25.208149 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%