1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one

• ChemBase ID: 254944
• Molecular Formular: C7H9NOS2
• Molecular Mass: 187.28246
• Monoisotopic Mass: 187.01255591
• SMILES: c1(ncc(s1)C)SCC(=O)C
• Canonical SMILES: CC(=O)CSc1ncc(s1)C
• InChI: InChI=1S/C7H9NOS2/c1-5(9)4-10-7-8-3-6(2)11-7/h3H,4H2,1-2H3
• InChIKey: IZCNJXULUHHSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
• Synonyms: 1-[(5-methyl-1,3-thiazol-2-yl)thio]acetone

Database IDs

• MDL Number: MFCD09971369
• PubChem SID: 164310854
• PubChem CID: 28819029

CALCULATED PROPERTIES

• Acid pKa: 18.33298
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.086437
• LogD (pH = 7.4): 2.086639
• Log P: 2.0866416
• Molar Refractivity: 48.3382 cm^3
• Polarizability: 18.569525 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%