2-(butan-2-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269757
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: N1C(C(=O)O)CSC1C(CC)C
• Canonical SMILES: CC(C1NC(CS1)C(=O)O)CC
• InChI: InChI=1S/C8H15NO2S/c1-3-5(2)7-9-6(4-12-7)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)
• InChIKey: VFUSLWYDMLQHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(sec-butyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(butan-2-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11639621
• PubChem SID: 164325667
• PubChem CID: 43312494

CALCULATED PROPERTIES

• Acid pKa: 3.2330875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80177903
• LogD (pH = 7.4): -0.90440226
• Log P: -0.80374867
• Molar Refractivity: 49.0592 cm^3
• Polarizability: 19.857964 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.47

Product Information

• Purity: 95%