methyl 2-(thiomorpholin-3-yl)acetate hydrochloride

• ChemBase ID: 278170
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: C(C(=O)OC)C1NCCSC1.Cl
• Canonical SMILES: COC(=O)CC1CSCCN1.Cl
• InChI: InChI=1S/C7H13NO2S.ClH/c1-10-7(9)4-6-5-11-3-2-8-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: UFJXHRKJJIUUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(thiomorpholin-3-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(thiomorpholin-3-yl)acetate hydrochloride
• Synonyms: methyl 2-(thiomorpholin-3-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD19982521
• PubChem SID: 164334080
• PubChem CID: 53621893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6450822
• LogD (pH = 7.4): -0.94514877
• Log P: 0.08893747
• Molar Refractivity: 45.2768 cm^3
• Polarizability: 18.264675 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.605

Product Information

• Purity: 95%