2-(1,1-dioxo-1λ6,4-thiomorpholin-3-yl)acetic acid hydrochloride

• ChemBase ID: 236679
• Molecular Formular: C6H12ClNO4S
• Molecular Mass: 229.68178
• Monoisotopic Mass: 229.01755655
• SMILES: S1(=O)(=O)CC(CC(=O)O)NCC1.Cl
• Canonical SMILES: OC(=O)CC1NCCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H11NO4S.ClH/c8-6(9)3-5-4-12(10,11)2-1-7-5;/h5,7H,1-4H2,(H,8,9);1H
• InChIKey: ZYWBEYIQCPUMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6,4-thiomorpholin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: (1,1-dioxo-1λ^6,4-thiomorpholin-3-yl)acetic acid hydrochloride
• Synonyms: 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-3-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22369835
• PubChem SID: 164292589
• PubChem CID: 71755759

CALCULATED PROPERTIES

• Acid pKa: 2.8588483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9663806
• LogD (pH = 7.4): -5.124965
• Log P: -3.6757116
• Molar Refractivity: 40.7494 cm^3
• Polarizability: 17.4344 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -3.889

Product Information

• Purity: 95%