6-benzyl-5-oxothiomorpholine-3-carboxylic acid

• ChemBase ID: 253096
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: N1C(=O)C(SCC1C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CSC(C(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C12H13NO3S/c14-11-10(6-8-4-2-1-3-5-8)17-7-9(13-11)12(15)16/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)
• InChIKey: QAWMNMNSMZUBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-5-oxothiomorpholine-3-carboxylic acid
• IUPAC Traditional name: 6-benzyl-5-oxothiomorpholine-3-carboxylic acid
• Synonyms: 6-benzyl-5-oxothiomorpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08691353
• PubChem SID: 164309006
• PubChem CID: 16227618

CALCULATED PROPERTIES

• Acid pKa: 3.7919104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41922697
• LogD (pH = 7.4): -1.9752978
• Log P: 1.2907822
• Molar Refractivity: 65.0198 cm^3
• Polarizability: 25.462282 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%