1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 250867
• Molecular Formular: C10H8N2OS3
• Molecular Mass: 268.37832
• Monoisotopic Mass: 267.97987589
• SMILES: s1c(nnc1S)SCC(=O)c1ccccc1
• Canonical SMILES: Sc1nnc(s1)SCC(=O)c1ccccc1
• InChI: InChI=1S/C10H8N2OS3/c13-8(7-4-2-1-3-5-7)6-15-10-12-11-9(14)16-10/h1-5H,6H2,(H,11,14)
• InChIKey: UIIJNAUVYSCCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• Synonyms: 2-[(5-mercapto-1,3,4-thiadiazol-2-yl)thio]-1-phenylethanone

Database IDs

• MDL Number: MFCD03102872
• PubChem SID: 164306777
• PubChem CID: 1489325

CALCULATED PROPERTIES

• Acid pKa: 6.6866775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7327876
• LogD (pH = 7.4): 2.045848
• Log P: 2.7591047
• Molar Refractivity: 71.1538 cm^3
• Polarizability: 26.75421 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%