2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 18730
• Molecular Formular: C6H7NO2S2
• Molecular Mass: 189.25528
• Monoisotopic Mass: 188.99182047
• SMILES: c1(nc(cs1)C)SCC(=O)O
• Canonical SMILES: Cc1csc(n1)SCC(=O)O
• InChI: InChI=1S/C6H7NO2S2/c1-4-2-10-6(7-4)11-3-5(8)9/h2H,3H2,1H3,(H,8,9)
• InChIKey: SMTQOYIRMDGTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-methyl-1,3-thiazol-2-yl)thio]acetic acid; (4-Methyl-thiazol-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 5685-17-6
• MDL Number: MFCD00507034
• PubChem SID: 160982037
• PubChem CID: 645306

CALCULATED PROPERTIES

• Acid pKa: 3.813586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46175072
• LogD (pH = 7.4): -2.0207043
• Log P: 1.2425253
• Molar Refractivity: 44.3223 cm^3
• Polarizability: 17.247427 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false