5-[(2-methylpropyl)sulfanyl]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 239275
• Molecular Formular: C6H10N2S3
• Molecular Mass: 206.352
• Monoisotopic Mass: 206.00061133
• SMILES: s1c(nnc1S)SCC(C)C
• Canonical SMILES: CC(CSc1nnc(s1)S)C
• InChI: InChI=1S/C6H10N2S3/c1-4(2)3-10-6-8-7-5(9)11-6/h4H,3H2,1-2H3,(H,7,9)
• InChIKey: LZWJKDGGWUOHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylpropyl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-methylpropyl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(isobutylthio)-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 89601-20-7
• MDL Number: MFCD03789545
• PubChem SID: 164295185
• PubChem CID: 2769371

CALCULATED PROPERTIES

• Acid pKa: 6.8126397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9588895
• LogD (pH = 7.4): 2.3502653
• Log P: 2.9787414
• Molar Refractivity: 54.8979 cm^3
• Polarizability: 20.78784 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%