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

• ChemBase ID: 240323
• Molecular Formular: C4H5N3OS3
• Molecular Mass: 207.297
• Monoisotopic Mass: 206.9594748
• SMILES: s1c(nnc1S)SCC(=O)N
• Canonical SMILES: NC(=O)CSc1nnc(s1)S
• InChI: InChI=1S/C4H5N3OS3/c5-2(8)1-10-4-7-6-3(9)11-4/h1H2,(H2,5,8)(H,6,9)
• InChIKey: VTKBWIMMSJNHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06359957
• PubChem SID: 164296233
• PubChem CID: 4868396

CALCULATED PROPERTIES

• Acid pKa: 6.4720783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15564863
• LogD (pH = 7.4): -0.65872544
• Log P: 0.19792303
• Molar Refractivity: 49.1589 cm^3
• Polarizability: 18.437658 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.55

Product Information

• Purity: 95%