2-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)acetic acid

• ChemBase ID: 259380
• Molecular Formular: C5H9NO4S
• Molecular Mass: 179.19426
• Monoisotopic Mass: 179.02522877
• SMILES: S1(=O)(=O)N(CC(=O)O)CCC1
• Canonical SMILES: OC(=O)CN1CCCS1(=O)=O
• InChI: InChI=1S/C5H9NO4S/c7-5(8)4-6-2-1-3-11(6,9)10/h1-4H2,(H,7,8)
• InChIKey: NLZVKANCYYRWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812120
• PubChem SID: 164315290
• PubChem CID: 14668522

CALCULATED PROPERTIES

• Acid pKa: 3.1393785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9033153
• LogD (pH = 7.4): -5.0248013
• Log P: -1.56929
• Molar Refractivity: 36.9651 cm^3
• Polarizability: 15.277732 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.448

Product Information

• Purity: 95%