2-(thiomorpholin-4-yl)propanoic acid

• ChemBase ID: 241590
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: N1(C(C(=O)O)C)CCSCC1
• Canonical SMILES: CC(C(=O)O)N1CCSCC1
• InChI: InChI=1S/C7H13NO2S/c1-6(7(9)10)8-2-4-11-5-3-8/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: BSIGZMZFMCERQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)propanoic acid
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)propanoic acid
• Synonyms: 2-(thiomorpholin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD11115754
• PubChem SID: 164297500
• PubChem CID: 43095060

CALCULATED PROPERTIES

• Acid pKa: 1.7441068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1296067
• LogD (pH = 7.4): -2.1344013
• Log P: -2.1296983
• Molar Refractivity: 45.9267 cm^3
• Polarizability: 18.01857 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.358

Product Information

• Purity: 95%