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

• ChemBase ID: 240554
• Molecular Formular: C5H8N2S3
• Molecular Mass: 192.32542
• Monoisotopic Mass: 191.98496127
• SMILES: s1c(nnc1S)SC(C)C
• Canonical SMILES: CC(Sc1nnc(s1)S)C
• InChI: InChI=1S/C5H8N2S3/c1-3(2)9-5-7-6-4(8)10-5/h3H,1-2H3,(H,6,8)
• InChIKey: VFFRRLLMYABDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-ylsulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(isopropylsulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(isopropylthio)-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 62868-67-1
• MDL Number: MFCD03789546
• PubChem SID: 164296464
• PubChem CID: 2060304

CALCULATED PROPERTIES

• Acid pKa: 6.660644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3761556
• LogD (pH = 7.4): 1.6732006
• Log P: 2.4040432
• Molar Refractivity: 50.3703 cm^3
• Polarizability: 18.956419 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%