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

• ChemBase ID: 11452
• Molecular Formular: C8H9NO2S2
• Molecular Mass: 215.29256
• Monoisotopic Mass: 215.00747053
• SMILES: N1C(C(=O)O)CSC1c1sccc1
• Canonical SMILES: OC(=O)C1CSC(N1)c1cccs1
• InChI: InChI=1S/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)
• InChIKey: ZUDFHYZUQCNUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32451-19-7
• MDL Number: MFCD00022489
• PubChem SID: 160974759
• PubChem CID: 98151

CALCULATED PROPERTIES

• Acid pKa: 3.0424988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38164046
• LogD (pH = 7.4): -1.1564792
• Log P: -0.36103848
• Molar Refractivity: 52.1613 cm^3
• Polarizability: 20.781773 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.739

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%