2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetic acid

• ChemBase ID: 12861
• Molecular Formular: C5H7NO2S2
• Molecular Mass: 177.24458
• Monoisotopic Mass: 176.99182047
• SMILES: C1N=C(SC1)SCC(=O)O
• Canonical SMILES: OC(=O)CSC1=NCCS1
• InChI: InChI=1S/C5H7NO2S2/c7-4(8)3-10-5-6-1-2-9-5/h1-3H2,(H,7,8)
• InChIKey: UJFIRYJHJMFNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetic acid
• Synonyms: (4,5-Dihydro-thiazol-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD00955688
• PubChem SID: 160976168
• PubChem CID: 111599

CALCULATED PROPERTIES

• Acid pKa: 3.9821763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71471465
• LogD (pH = 7.4): -2.25369
• Log P: 0.44405597
• Molar Refractivity: 43.048 cm^3
• Polarizability: 16.705208 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false