2-benzylthiomorpholin-3-one

• ChemBase ID: 279164
• Molecular Formular: C11H13NOS
• Molecular Mass: 207.29202
• Monoisotopic Mass: 207.07178504
• SMILES: C1(=O)C(SCCN1)Cc1ccccc1
• Canonical SMILES: O=C1NCCSC1Cc1ccccc1
• InChI: InChI=1S/C11H13NOS/c13-11-10(14-7-6-12-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
• InChIKey: UURFYZARYUCKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylthiomorpholin-3-one
• IUPAC Traditional name: 2-benzylthiomorpholin-3-one
• Synonyms: 2-benzylthiomorpholin-3-one

Database IDs

• MDL Number: MFCD20233610
• PubChem SID: 164335074
• PubChem CID: 54595170

CALCULATED PROPERTIES

• Acid pKa: 14.4305525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6008426
• LogD (pH = 7.4): 1.6008426
• Log P: 1.6008426
• Molar Refractivity: 59.1899 cm^3
• Polarizability: 23.079548 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%