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

• ChemBase ID: 269643
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: N1(C(=O)/C(=C/CC)/C)C(C(=O)O)CSC1
• Canonical SMILES: C/C(=C\CC)/C(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C10H15NO3S/c1-3-4-7(2)9(12)11-6-15-5-8(11)10(13)14/h4,8H,3,5-6H2,1-2H3,(H,13,14)
• InChIKey: HKMOXOCWLLDWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09932700
• PubChem SID: 164325553
• PubChem CID: 24694233

CALCULATED PROPERTIES

• Acid pKa: 3.9910576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16301595
• LogD (pH = 7.4): -1.8086122
• Log P: 1.3562518
• Molar Refractivity: 59.6693 cm^3
• Polarizability: 23.012995 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%