1-(1,2,3-thiadiazol-5-yl)ethan-1-one

• ChemBase ID: 797349
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: C(=O)(C)c1snnc1
• Canonical SMILES: CC(=O)c1cnns1
• InChI: InChI=1S/C4H4N2OS/c1-3(7)4-2-5-6-8-4/h2H,1H3
• InChIKey: JCFDTGKNKIPJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3-thiadiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2,3-thiadiazol-5-yl)ethanone
• Synonyms: 1-(1,2,3-Thiadiazol-5-yl)ethanone

Database IDs

• CAS Number: 136918-88-2

CALCULATED PROPERTIES

• Acid pKa: 13.546053
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25207016
• LogD (pH = 7.4): 0.25207007
• Log P: 0.25207037
• Molar Refractivity: 30.5429 cm^3
• Polarizability: 11.13489 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%