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

• ChemBase ID: 285494
• Molecular Formular: C5H6N2S2
• Molecular Mass: 158.24454
• Monoisotopic Mass: 157.9972402
• SMILES: s1c(nnc1S)C1CC1
• Canonical SMILES: Sc1nnc(s1)C1CC1
• InChI: InChI=1S/C5H6N2S2/c8-5-7-6-4(9-5)3-1-2-3/h3H,1-2H2,(H,7,8)
• InChIKey: QYZVMNRXWUVKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602526
• PubChem SID: 180671025
• PubChem CID: 14837632

CALCULATED PROPERTIES

• Acid pKa: 6.6910677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4025477
• LogD (pH = 7.4): 0.7183193
• Log P: 1.4286101
• Molar Refractivity: 40.7122 cm^3
• Polarizability: 15.081381 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%