methyl 2-(thiomorpholin-4-yl)propanoate

• ChemBase ID: 241481
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: N1(C(C(=O)OC)C)CCSCC1
• Canonical SMILES: COC(=O)C(N1CCSCC1)C
• InChI: InChI=1S/C8H15NO2S/c1-7(8(10)11-2)9-3-5-12-6-4-9/h7H,3-6H2,1-2H3
• InChIKey: YUXNSHLRTABVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(thiomorpholin-4-yl)propanoate
• IUPAC Traditional name: methyl 2-(thiomorpholin-4-yl)propanoate
• Synonyms: methyl 2-(thiomorpholin-4-yl)propanoate

Database IDs

• MDL Number: MFCD16044602
• PubChem SID: 164297391
• PubChem CID: 60970139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17663394
• LogD (pH = 7.4): 0.7055562
• Log P: 0.74396986
• Molar Refractivity: 50.6958 cm^3
• Polarizability: 20.100006 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%