2-phenyl-2-(thiomorpholin-4-yl)acetic acid hydrochloride

• ChemBase ID: 263329
• Molecular Formular: C12H16ClNO2S
• Molecular Mass: 273.77894
• Monoisotopic Mass: 273.05902744
• SMILES: N1(C(C(=O)O)c2ccccc2)CCSCC1.Cl
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCSCC1.Cl
• InChI: InChI=1S/C12H15NO2S.ClH/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-16-9-7-13;/h1-5,11H,6-9H2,(H,14,15);1H
• InChIKey: HLDDVLDWCSUVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(thiomorpholin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: phenyl(thiomorpholin-4-yl)acetic acid hydrochloride
• Synonyms: 2-phenyl-2-(thiomorpholin-4-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD13196041
• PubChem SID: 164319239
• PubChem CID: 45792301

CALCULATED PROPERTIES

• Acid pKa: 1.5679815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7607625
• LogD (pH = 7.4): -0.7707008
• Log P: -0.7607655
• Molar Refractivity: 65.7907 cm^3
• Polarizability: 25.74195 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%