5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 243255
• Molecular Formular: C6H8N2S3
• Molecular Mass: 204.33612
• Monoisotopic Mass: 203.98496127
• SMILES: s1c(nnc1S)SCC(=C)C
• Canonical SMILES: CC(=C)CSc1nnc(s1)S
• InChI: InChI=1S/C6H8N2S3/c1-4(2)3-10-6-8-7-5(9)11-6/h1,3H2,2H3,(H,7,9)
• InChIKey: LYACDTKBGSZTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2-methylprop-2-enyl)thio]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06375942
• PubChem SID: 164299165
• PubChem CID: 2463147

CALCULATED PROPERTIES

• Acid pKa: 6.7523313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6863222
• LogD (pH = 7.4): 2.0401042
• Log P: 2.7090495
• Molar Refractivity: 54.5984 cm^3
• Polarizability: 20.542145 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%