2-(1,3-thiazol-2-ylsulfanyl)acetic acid

• ChemBase ID: 257397
• Molecular Formular: C5H5NO2S2
• Molecular Mass: 175.2287
• Monoisotopic Mass: 174.97617041
• SMILES: c1(nccs1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccs1
• InChI: InChI=1S/C5H5NO2S2/c7-4(8)3-10-5-6-1-2-9-5/h1-2H,3H2,(H,7,8)
• InChIKey: YLPVEUBTBBTBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1,3-thiazol-2-ylsulfanyl)acetic acid
• Synonyms: (1,3-thiazol-2-ylthio)acetic acid

Database IDs

• MDL Number: MFCD02127508
• PubChem SID: 164313307
• PubChem CID: 14770515

CALCULATED PROPERTIES

• Acid pKa: 3.4505475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9860721
• LogD (pH = 7.4): -2.294169
• Log P: 0.9228295
• Molar Refractivity: 39.7308 cm^3
• Polarizability: 15.509687 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.812

Product Information

• Purity: 95%