5-(ethylsulfanyl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 93002
• Molecular Formular: C4H6N2S3
• Molecular Mass: 178.29884
• Monoisotopic Mass: 177.9693112
• SMILES: n1c(sc(n1)S)SCC
• Canonical SMILES: CCSc1nnc(s1)S
• InChI: InChI=1S/C4H6N2S3/c1-2-8-4-6-5-3(7)9-4/h2H2,1H3,(H,5,7)
• InChIKey: JLJYQXMUUKOBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylsulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(ethylsulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(Ethylthio)-1,3,4-thiadiazole-2(3H)-thione; 2-(Ethylthio)-1,3,4-thiadiazole-5-thiol; 2-Ethylthio-5-mercapto-1,3,4-thiadiazole; 2-Ethylthio-1,3,4-thiadiazole-5-thiol; 2-乙基硫代-1,3,4-噻二唑-5-硫醇

Database IDs

• CAS Number: 37147-15-2
• MDL Number: MFCD00186131
• PubChem SID: 162079700
• PubChem CID: 1201366

CALCULATED PROPERTIES

• Acid pKa: 6.4912477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.050708
• LogD (pH = 7.4): 1.2471603
• Log P: 2.0912461
• Molar Refractivity: 45.9023 cm^3
• Polarizability: 17.126421 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C; 120-122°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%