2-chloro-N-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide

• ChemBase ID: 12699
• Molecular Formular: C6H8ClN3OS2
• Molecular Mass: 237.73022
• Monoisotopic Mass: 236.97973157
• SMILES: n1c(nsc1NC(=O)CCl)SCC
• Canonical SMILES: CCSc1nsc(n1)NC(=O)CCl
• InChI: InChI=1S/C6H8ClN3OS2/c1-2-12-6-9-5(13-10-6)8-4(11)3-7/h2-3H2,1H3,(H,8,9,10,11)
• InChIKey: UEJSNOJZYZYAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide
• Synonyms: 2-Chloro-N-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-acetamide

Database IDs

• MDL Number: MFCD03723997
• PubChem SID: 160976006
• PubChem CID: 3128533

CALCULATED PROPERTIES

• Acid pKa: 10.198971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3523736
• LogD (pH = 7.4): 2.351727
• Log P: 2.352382
• Molar Refractivity: 57.6719 cm^3
• Polarizability: 20.914846 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false