2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239811
• Molecular Formular: C11H12N4OS3
• Molecular Mass: 312.43418
• Monoisotopic Mass: 312.01732402
• SMILES: s1c(nnc1SCC(=O)NN)SCc1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(s1)SCc1ccccc1
• InChI: InChI=1S/C11H12N4OS3/c12-13-9(16)7-18-11-15-14-10(19-11)17-6-8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)
• InChIKey: FOKLNJAPUHKFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetohydrazide

Database IDs

• MDL Number: MFCD07364295
• PubChem SID: 164295721
• PubChem CID: 16637101

CALCULATED PROPERTIES

• Acid pKa: 11.108695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.054717
• LogD (pH = 7.4): 2.0570438
• Log P: 2.0571525
• Molar Refractivity: 83.0539 cm^3
• Polarizability: 31.195576 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%