(2-{[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 41327
• Molecular Formular: C8H9ClN4OS2
• Molecular Mass: 276.76626
• Monoisotopic Mass: 275.99063061
• SMILES: c1(n(c(cn1)CO)C)SCc1c(snn1)Cl
• Canonical SMILES: OCc1cnc(n1C)SCc1nnsc1Cl
• InChI: InChI=1S/C8H9ClN4OS2/c1-13-5(3-14)2-10-8(13)15-4-6-7(9)16-12-11-6/h2,14H,3-4H2,1H3
• InChIKey: XGUJCLNKMGNGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-{[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]sulfanyl}-3-methylimidazol-4-yl)methanol
• Synonyms: (2-{[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol; (2-{[(5-Chloro-1,2,3-thiadiazol-4-yl)methyl]-sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

Database IDs

• CAS Number: 338422-47-2
• MDL Number: MFCD00232307
• PubChem SID: 162046090
• PubChem CID: 2763898

CALCULATED PROPERTIES

• Acid pKa: 14.423227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3342144
• LogD (pH = 7.4): 1.3960985
• Log P: 1.3969598
• Molar Refractivity: 65.3358 cm^3
• Polarizability: 24.928806 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%