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

• ChemBase ID: 260803
• Molecular Formular: C8H6N2S2
• Molecular Mass: 194.27664
• Monoisotopic Mass: 193.9972402
• SMILES: n1c(nsc1S)c1ccccc1
• Canonical SMILES: Sc1snc(n1)c1ccccc1
• InChI: InChI=1S/C8H6N2S2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
• InChIKey: NAKQCFRTJSBUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,4-thiadiazole-5-thiol
• IUPAC Traditional name: 124THIADIAZOLE3PHENYL5thiol
• Synonyms: 3-phenyl-1,2,4-thiadiazole-5-thiol

Database IDs

• MDL Number: MFCD00086459
• PubChem SID: 164316713
• PubChem CID: 2795839

CALCULATED PROPERTIES

• Acid pKa: 7.1253877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2916698
• LogD (pH = 7.4): 2.8699706
• Log P: 3.3014755
• Molar Refractivity: 63.9739 cm^3
• Polarizability: 20.590467 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%