5-phenyl-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 270889
• Molecular Formular: C8H6N2S2
• Molecular Mass: 194.27664
• Monoisotopic Mass: 193.9972402
• SMILES: s1c(nnc1S)c1ccccc1
• Canonical SMILES: Sc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C8H6N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
• InChIKey: ZTLMHGOWADYAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-phenyl-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-phenyl-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD01681863
• PubChem SID: 164326799
• PubChem CID: 3035373

CALCULATED PROPERTIES

• Acid pKa: 7.215345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5425472
• LogD (pH = 7.4): 2.171633
• Log P: 2.5505192
• Molar Refractivity: 63.9739 cm^3
• Polarizability: 20.591862 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%