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

• ChemBase ID: 243920
• Molecular Formular: C6H10N2S3
• Molecular Mass: 206.352
• Monoisotopic Mass: 206.00061133
• SMILES: s1c(nnc1SCCCC)S
• Canonical SMILES: CCCCSc1nnc(s1)S
• InChI: InChI=1S/C6H10N2S3/c1-2-3-4-10-6-8-7-5(9)11-6/h2-4H2,1H3,(H,7,9)
• InChIKey: PNYIQXPKCZLYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butylsulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(butylsulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(butylthio)-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 56492-83-2
• MDL Number: MFCD00187931
• PubChem SID: 164299830
• PubChem CID: 2818225

CALCULATED PROPERTIES

• Acid pKa: 6.8130217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0385025
• LogD (pH = 7.4): 2.4301162
• Log P: 3.0583372
• Molar Refractivity: 55.0273 cm^3
• Polarizability: 20.787785 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%