methyl 5-phenylthiomorpholine-3-carboxylate

• ChemBase ID: 276577
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: N1C(C(=O)OC)CSCC1c1ccccc1
• Canonical SMILES: COC(=O)C1CSCC(N1)c1ccccc1
• InChI: InChI=1S/C12H15NO2S/c1-15-12(14)11-8-16-7-10(13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3
• InChIKey: NRZZJPIIRHDHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-phenylthiomorpholine-3-carboxylate
• IUPAC Traditional name: methyl 5-phenylthiomorpholine-3-carboxylate
• Synonyms: methyl 5-phenylthiomorpholine-3-carboxylate

Database IDs

• MDL Number: MFCD19382227
• PubChem SID: 164332487
• PubChem CID: 12858824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6530918
• LogD (pH = 7.4): 1.7863605
• Log P: 1.7883542
• Molar Refractivity: 64.9353 cm^3
• Polarizability: 25.997519 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%