1-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 69145
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: C(=O)(C)c1ncsc1
• Canonical SMILES: CC(=O)c1cscn1
• InChI: InChI=1S/C5H5NOS/c1-4(7)5-2-8-3-6-5/h2-3H,1H3
• InChIKey: SUCLFBXGJZQZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(4-Thiazolyl)ethanone; 1-(1,3-thiazol-4-yl)ethan-1-one

Database IDs

• CAS Number: 38205-66-2
• MDL Number: MFCD03550493
• PubChem SID: 162034874
• PubChem CID: 3348031

CALCULATED PROPERTIES

• Acid pKa: 14.483171
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.57552963
• LogD (pH = 7.4): 0.5755363
• Log P: 0.57553643
• Molar Refractivity: 31.2972 cm^3
• Polarizability: 11.907368 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.709

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%