2-butyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 14205
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C1(NC(SC1)CCCC)C(=O)O
• Canonical SMILES: CCCCC1NC(CS1)C(=O)O
• InChI: InChI=1S/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
• InChIKey: PLPKWDIJKMEYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-butyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Butyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02088206
• PubChem SID: 160977512
• PubChem CID: 3132640

CALCULATED PROPERTIES

• Acid pKa: 3.233342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8186851
• LogD (pH = 7.4): -0.96137106
• Log P: -0.8214136
• Molar Refractivity: 49.2438 cm^3
• Polarizability: 19.857876 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false