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

• ChemBase ID: 53265
• Molecular Formular: C4H4ClN3OS2
• Molecular Mass: 209.67706
• Monoisotopic Mass: 208.94843144
• SMILES: c1(nc(ns1)Cl)SCC(=O)N
• Canonical SMILES: NC(=O)CSc1nc(ns1)Cl
• InChI: InChI=1S/C4H4ClN3OS2/c5-3-7-4(11-8-3)10-1-2(6)9/h1H2,(H2,6,9)
• InChIKey: FODVTALANRXBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36950-05-7
• MDL Number: MFCD15072127
• PubChem SID: 162058028
• PubChem CID: 46835777

CALCULATED PROPERTIES

• Acid pKa: 13.307694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9137689
• LogD (pH = 7.4): 0.91376936
• Log P: 0.9137689
• Molar Refractivity: 46.8649 cm^3
• Polarizability: 17.476795 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%