ethyl 2-(methylsulfanyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 34585
• Molecular Formular: C7H9NO2S2
• Molecular Mass: 203.28186
• Monoisotopic Mass: 203.00747053
• SMILES: c1(nc(sc1)SC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)SC
• InChI: InChI=1S/C7H9NO2S2/c1-3-10-6(9)5-4-12-7(8-5)11-2/h4H,3H2,1-2H3
• InChIKey: CTQNPBGNKPCYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylsulfanyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(methylsulfanyl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(methylthio)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD12027114
• PubChem SID: 160997892
• PubChem CID: 25219524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4906409
• LogD (pH = 7.4): 2.4906409
• Log P: 2.4906409
• Molar Refractivity: 49.9005 cm^3
• Polarizability: 19.376534 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false