5-(propan-2-yloxy)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 261839
• Molecular Formular: C5H8N2OS2
• Molecular Mass: 176.25982
• Monoisotopic Mass: 176.00780489
• SMILES: s1c(nnc1S)OC(C)C
• Canonical SMILES: CC(Oc1nnc(s1)S)C
• InChI: InChI=1S/C5H8N2OS2/c1-3(2)8-4-6-7-5(9)10-4/h3H,1-2H3,(H,7,9)
• InChIKey: SULTXKFWJDTPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yloxy)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-isopropoxy-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(propan-2-yloxy)-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD12913005
• PubChem SID: 164317749
• PubChem CID: 45791914

CALCULATED PROPERTIES

• Acid pKa: 6.528041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7883168
• LogD (pH = 7.4): 1.0059235
• Log P: 1.8257108
• Molar Refractivity: 43.9762 cm^3
• Polarizability: 16.612057 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%