3-(but-2-enoyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 270244
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: N1(C(C(=O)O)CSC1)C(=O)/C=C/C
• Canonical SMILES: C/C=C/C(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C8H11NO3S/c1-2-3-7(10)9-5-13-4-6(9)8(11)12/h2-3,6H,4-5H2,1H3,(H,11,12)
• InChIKey: WXUPVKSQZMFXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-enoyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(but-2-enoyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-(but-2-enoyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09929507
• PubChem SID: 164326154
• PubChem CID: 24691266

CALCULATED PROPERTIES

• Acid pKa: 3.8230195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1641066
• LogD (pH = 7.4): -2.735658
• Log P: 0.5161327
• Molar Refractivity: 50.7112 cm^3
• Polarizability: 19.358189 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%