3-hydroxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 259224
• Molecular Formular: C5H4N2OS2
• Molecular Mass: 172.22806
• Monoisotopic Mass: 171.97650476
• SMILES: c1(c(snc1O)SC)C#N
• Canonical SMILES: CSc1snc(c1C#N)O
• InChI: InChI=1S/C5H4N2OS2/c1-9-5-3(2-6)4(8)7-10-5/h1H3,(H,7,8)
• InChIKey: DMKPBSKKJZGMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-hydroxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
• Synonyms: 3-hydroxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00172842
• PubChem SID: 164315134
• PubChem CID: 707085

CALCULATED PROPERTIES

• Acid pKa: 5.977906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7644718
• LogD (pH = 7.4): 0.73588884
• Log P: 1.8840607
• Molar Refractivity: 41.9338 cm^3
• Polarizability: 15.560793 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%