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

• ChemBase ID: 236653
• Molecular Formular: C4H6N2S2
• Molecular Mass: 146.23384
• Monoisotopic Mass: 145.9972402
• SMILES: n1c(snc1CC)S
• Canonical SMILES: CCc1nsc(n1)S
• InChI: InChI=1S/C4H6N2S2/c1-2-3-5-4(7)8-6-3/h2H2,1H3,(H,5,6,7)
• InChIKey: HTQUDWFTICPUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21186265
• PubChem SID: 164292563
• PubChem CID: 65273478

CALCULATED PROPERTIES

• Acid pKa: 6.553952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0717041
• LogD (pH = 7.4): 1.3000716
• Log P: 2.1071057
• Molar Refractivity: 37.8141 cm^3
• Polarizability: 13.9678135 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%