2-methyl-3-phenylthiomorpholine

• ChemBase ID: 276681
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C1(NCCSC1C)c1ccccc1
• Canonical SMILES: CC1SCCNC1c1ccccc1
• InChI: InChI=1S/C11H15NS/c1-9-11(12-7-8-13-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
• InChIKey: YLKRSWDSQCVVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylthiomorpholine
• IUPAC Traditional name: 2-methyl-3-phenylthiomorpholine
• Synonyms: 2-methyl-3-phenylthiomorpholine

Database IDs

• MDL Number: MFCD19382271
• PubChem SID: 164332591
• PubChem CID: 54594303

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.67916805
• LogD (pH = 7.4): 0.815283
• Log P: 2.3432713
• Molar Refractivity: 58.7273 cm^3
• Polarizability: 23.433065 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%