3-hydroxy-5-methanesulfonyl-1,2-thiazole-4-carbonitrile

• ChemBase ID: 259959
• Molecular Formular: C5H4N2O3S2
• Molecular Mass: 204.22686
• Monoisotopic Mass: 203.966334
• SMILES: c1(c(c(ns1)O)C#N)S(=O)(=O)C
• Canonical SMILES: N#Cc1c(O)nsc1S(=O)(=O)C
• InChI: InChI=1S/C5H4N2O3S2/c1-12(9,10)5-3(2-6)4(8)7-11-5/h1H3,(H,7,8)
• InChIKey: UDVHLHGFFRDDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197348
• PubChem SID: 164315869
• PubChem CID: 15278743

CALCULATED PROPERTIES

• Acid pKa: 4.8268385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5834973
• LogD (pH = 7.4): -1.2624905
• Log P: 0.09615219
• Molar Refractivity: 43.1785 cm^3
• Polarizability: 16.84461 Å^3
• Polar Surface Area: 91.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -0.741

Product Information

• Purity: 95%