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

• ChemBase ID: 41012
• Molecular Formular: C8H6N2S2
• Molecular Mass: 194.27664
• Monoisotopic Mass: 193.9972402
• SMILES: c1(c(snn1)S)c1ccccc1
• Canonical SMILES: Sc1snnc1c1ccccc1
• InChI: InChI=1S/C8H6N2S2/c11-8-7(9-10-12-8)6-4-2-1-3-5-6/h1-5,11H
• InChIKey: LGKVSIKXYCERCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00173577
• PubChem SID: 162045775
• PubChem CID: 2763755

CALCULATED PROPERTIES

• Acid pKa: 5.251533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4393892
• LogD (pH = 7.4): 1.500338
• Log P: 2.8542624
• Molar Refractivity: 52.2899 cm^3
• Polarizability: 21.272348 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%