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

• ChemBase ID: 260431
• Molecular Formular: C8H9NO2S2
• Molecular Mass: 215.29256
• Monoisotopic Mass: 215.00747053
• SMILES: N1C(c2cscc2)SCC1C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1cscc1
• InChI: InChI=1S/C8H9NO2S2/c10-8(11)6-4-13-7(9-6)5-1-2-12-3-5/h1-3,6-7,9H,4H2,(H,10,11)
• InChIKey: HFXYHJCOHIVMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03071287
• PubChem SID: 164316341
• PubChem CID: 3283459

CALCULATED PROPERTIES

• Acid pKa: 3.1195996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5343955
• LogD (pH = 7.4): -1.2522264
• Log P: -0.5183958
• Molar Refractivity: 52.3772 cm^3
• Polarizability: 20.777916 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.739

Product Information

• Purity: 95%