5-({2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}sulfanyl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 77616
• Molecular Formular: C6H6N4S6
• Molecular Mass: 326.52864
• Monoisotopic Mass: 325.89167221
• SMILES: Sc1nnc(s1)SCCSc1nnc(s1)S
• Canonical SMILES: Sc1nnc(s1)SCCSc1nnc(s1)S
• InChI: InChI=1S/C6H6N4S6/c11-3-7-9-5(15-3)13-1-2-14-6-10-8-4(12)16-6/h1-2H2,(H,7,11)(H,8,12)
• InChIKey: PVMJDOURKFUWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}sulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-({2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}sulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 1,4-Bis(5-mercapto-1,3,4-thiadiazole-2-ylthio)ethane; 5-({2-[(5-mercapto-1,3,4-thiadiazol-2-yl)thio]ethyl}thio)-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 10486-54-1
• MDL Number: MFCD01313765
• PubChem SID: 162042488
• PubChem CID: 2735523

CALCULATED PROPERTIES

• Acid pKa: 5.857921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8269408
• LogD (pH = 7.4): 1.0901517
• Log P: 2.9855366
• Molar Refractivity: 80.6464 cm^3
• Polarizability: 29.894545 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%