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

• ChemBase ID: 252439
• Molecular Formular: C7H10ClN3OS2
• Molecular Mass: 251.7568
• Monoisotopic Mass: 250.99538164
• SMILES: n1c(NC(=O)CCl)snc1SCCC
• Canonical SMILES: CCCSc1nsc(n1)NC(=O)CCl
• InChI: InChI=1S/C7H10ClN3OS2/c1-2-3-13-7-10-6(14-11-7)9-5(12)4-8/h2-4H2,1H3,(H,9,10,11,12)
• InChIKey: XXOPACIIARVIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08166695
• PubChem SID: 164308349
• PubChem CID: 16227219

CALCULATED PROPERTIES

• Acid pKa: 10.198955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.874896
• LogD (pH = 7.4): 2.8742492
• Log P: 2.8749044
• Molar Refractivity: 62.1959 cm^3
• Polarizability: 22.728792 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%