2-phenylthiomorpholin-3-one

• ChemBase ID: 82567
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: N1C(=O)C(c2ccccc2)SCC1
• Canonical SMILES: O=C1NCCSC1c1ccccc1
• InChI: InChI=1S/C10H11NOS/c12-10-9(13-7-6-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
• InChIKey: GWXBCKSRRQCIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylthiomorpholin-3-one
• IUPAC Traditional name: 2-phenylthiomorpholin-3-one
• Synonyms: 2-phenylthiomorpholin-3-one; 2-Phenyl-thiomorpholin-3-one

Database IDs

• CAS Number: 70156-57-9
• MDL Number: MFCD00098111
• PubChem SID: 162069686
• PubChem CID: 2778760

CALCULATED PROPERTIES

• Acid pKa: 14.234565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3121814
• LogD (pH = 7.4): 1.3121814
• Log P: 1.3121814
• Molar Refractivity: 54.4349 cm^3
• Polarizability: 21.23523 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Partition Coefficient: 1.528
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 94%; 95%