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

• ChemBase ID: 13075
• Molecular Formular: C9H11NO2S2
• Molecular Mass: 229.31914
• Monoisotopic Mass: 229.0231206
• SMILES: C1(NC(SC1)c1sccc1C)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1sccc1C
• InChI: InChI=1S/C9H11NO2S2/c1-5-2-3-13-7(5)8-10-6(4-14-8)9(11)12/h2-3,6,8,10H,4H2,1H3,(H,11,12)
• InChIKey: DLPBHIQCNCYXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00106201
• PubChem SID: 160976382
• PubChem CID: 3146782

CALCULATED PROPERTIES

• Acid pKa: 3.302756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19388574
• LogD (pH = 7.4): -0.49616385
• Log P: 0.2056333
• Molar Refractivity: 57.2025 cm^3
• Polarizability: 22.5302 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false