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

• ChemBase ID: 24813
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: S1(=O)(=O)CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H11NO4S/c8-6(9)5-7-1-3-12(10,11)4-2-7/h1-5H2,(H,8,9)
• InChIKey: CEABBIBOUBCOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 155480-08-3
• MDL Number: MFCD00121261
• PubChem SID: 160988120
• PubChem CID: 2806236

CALCULATED PROPERTIES

• Acid pKa: 3.5439184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6484728
• LogD (pH = 7.4): -5.0421653
• Log P: -1.6714904
• Molar Refractivity: 41.6745 cm^3
• Polarizability: 17.4344 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -2.935

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%