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

• ChemBase ID: 253251
• Molecular Formular: C5H6ClN3OS2
• Molecular Mass: 223.70364
• Monoisotopic Mass: 222.96408151
• SMILES: n1c(NC(=O)CCl)snc1SC
• Canonical SMILES: CSc1nc(sn1)NC(=O)CCl
• InChI: InChI=1S/C5H6ClN3OS2/c1-11-5-8-4(12-9-5)7-3(10)2-6/h2H2,1H3,(H,7,8,9,10)
• InChIKey: VNFBSTKRPXRHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040405
• PubChem SID: 164309161
• PubChem CID: 16227719

CALCULATED PROPERTIES

• Acid pKa: 10.1991825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0993435
• LogD (pH = 7.4): 2.0986972
• Log P: 2.099352
• Molar Refractivity: 52.8741 cm^3
• Polarizability: 19.10495 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%