3-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)propanoic acid

• ChemBase ID: 260099
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: S1(=O)(=O)N(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCN1CCCS1(=O)=O
• InChI: InChI=1S/C6H11NO4S/c8-6(9)2-4-7-3-1-5-12(7,10)11/h1-5H2,(H,8,9)
• InChIKey: FHGSRJMDQOUNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)propanoic acid
• Synonyms: 3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD09808356
• PubChem SID: 164316009
• PubChem CID: 24689369

CALCULATED PROPERTIES

• Acid pKa: 3.7195566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1121895
• LogD (pH = 7.4): -4.6297655
• Log P: -1.3322773
• Molar Refractivity: 41.6645 cm^3
• Polarizability: 17.080664 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.489

Product Information

• Purity: 95%