(5-phenylthiomorpholin-3-yl)methanol

• ChemBase ID: 276678
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: N1C(c2ccccc2)CSCC1CO
• Canonical SMILES: OCC1CSCC(N1)c1ccccc1
• InChI: InChI=1S/C11H15NOS/c13-6-10-7-14-8-11(12-10)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2
• InChIKey: UWFUIBSJCDOJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenylthiomorpholin-3-yl)methanol
• IUPAC Traditional name: (5-phenylthiomorpholin-3-yl)methanol
• Synonyms: (5-phenylthiomorpholin-3-yl)methanol

Database IDs

• MDL Number: MFCD19382270
• PubChem SID: 164332588
• PubChem CID: 54594302

CALCULATED PROPERTIES

• Acid pKa: 15.092342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3420973
• LogD (pH = 7.4): 0.3755754
• Log P: 1.3221855
• Molar Refractivity: 60.2988 cm^3
• Polarizability: 24.018084 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%