2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethan-1-one

• ChemBase ID: 10933
• Molecular Formular: C10H9N3OS2
• Molecular Mass: 251.32796
• Monoisotopic Mass: 251.01870392
• SMILES: n1nc(sc1N)SCC(=O)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)SCC(=O)c1ccccc1
• InChI: InChI=1S/C10H9N3OS2/c11-9-12-13-10(16-9)15-6-8(14)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12)
• InChIKey: HIYMQRSHGHCZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-phenylethanone

Database IDs

• MDL Number: MFCD00448357
• PubChem SID: 160974240
• PubChem CID: 673933

CALCULATED PROPERTIES

• Acid pKa: 14.193075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8369699
• LogD (pH = 7.4): 1.8369715
• Log P: 1.8369715
• Molar Refractivity: 67.8444 cm^3
• Polarizability: 24.81949 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false