2-(methylsulfanyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 34586
• Molecular Formular: C5H5NO2S2
• Molecular Mass: 175.2287
• Monoisotopic Mass: 174.97617041
• SMILES: c1(nc(sc1)SC)C(=O)O
• Canonical SMILES: CSc1scc(n1)C(=O)O
• InChI: InChI=1S/C5H5NO2S2/c1-9-5-6-3(2-10-5)4(7)8/h2H,1H3,(H,7,8)
• InChIKey: KTXGEQDZJYTMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(methylsulfanyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Methylthio)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 907543-75-3
• MDL Number: MFCD11054031
• PubChem SID: 160997893
• PubChem CID: 25219525

CALCULATED PROPERTIES

• Acid pKa: 3.1669283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32068196
• LogD (pH = 7.4): -1.4631987
• Log P: 1.987939
• Molar Refractivity: 40.3828 cm^3
• Polarizability: 15.501939 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false