(1-methyl-2-sulfanyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 41322
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: c1(n(c(cn1)CO)C)S
• Canonical SMILES: Cn1c(CO)cnc1S
• InChI: InChI=1S/C5H8N2OS/c1-7-4(3-8)2-6-5(7)9/h2,8H,3H2,1H3,(H,6,9)
• InChIKey: GXYFRGKYSBWAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-2-sulfanyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (3-methyl-2-sulfanylimidazol-4-yl)methanol
• Synonyms: (1-methyl-2-sulfanyl-1H-imidazol-5-yl)methanol; (2-mercapto-1-methyl-1H-imidazol-5-yl)methanol; (3-methyl-2-sulfanyl-1H-3lambda~5~-imidazol-4-yl)methanol; (3-Methyl-2-sulfanyl-1H-3lambda~5~-imidazol-4-yl)-methanol

Database IDs

• CAS Number: 143122-18-3
• MDL Number: MFCD00215147
• PubChem SID: 162046085
• PubChem CID: 2801430

CALCULATED PROPERTIES

• Acid pKa: 7.8307037
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.09206315
• LogD (pH = 7.4): -0.124034524
• Log P: 0.0085603995
• Molar Refractivity: 38.086 cm^3
• Polarizability: 14.44599 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C; 223 - 226 °C; 223-226°C
• Hydrophobicity(logP): -1.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%