2-(methylsulfanyl)-1H-imidazole

• ChemBase ID: 283961
• Molecular Formular: C4H6N2S
• Molecular Mass: 114.16884
• Monoisotopic Mass: 114.0251692
• SMILES: c1(ncc[nH]1)SC
• Canonical SMILES: CSc1ncc[nH]1
• InChI: InChI=1S/C4H6N2S/c1-7-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: SVOCLWUDDWXHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1H-imidazole
• IUPAC Traditional name: 2-(methylsulfanyl)-1H-imidazole
• Synonyms: 2-(methylsulfanyl)-1H-imidazole

Database IDs

• MDL Number: MFCD19216815
• PubChem SID: 180669492
• PubChem CID: 134652

CALCULATED PROPERTIES

• Acid pKa: 11.663561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.92674863
• LogD (pH = 7.4): 1.1629053
• Log P: 1.1672429
• Molar Refractivity: 31.245 cm^3
• Polarizability: 12.048199 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%