N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-chloroacetamide

• ChemBase ID: 31254
• Molecular Formular: C8H12ClN3OS
• Molecular Mass: 233.71838
• Monoisotopic Mass: 233.0389607
• SMILES: c1(sc(nn1)CCCC)NC(=O)CCl
• Canonical SMILES: CCCCc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C8H12ClN3OS/c1-2-3-4-7-11-12-8(14-7)10-6(13)5-9/h2-5H2,1H3,(H,10,12,13)
• InChIKey: SEJIXCOQUMLMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15777-44-3
• MDL Number: MFCD03968047
• PubChem SID: 160994561
• PubChem CID: 167430

CALCULATED PROPERTIES

• Acid pKa: 10.298206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9203262
• LogD (pH = 7.4): 1.9198127
• Log P: 1.920334
• Molar Refractivity: 58.7483 cm^3
• Polarizability: 21.388884 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.229

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%