2-(methylsulfanyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 116575
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: C1(=NCCN1)SC
• Canonical SMILES: CSC1=NCCN1
• InChI: InChI=1S/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)
• InChIKey: MTIMDGQILFWMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide

Database IDs

• MDL Number: MFCD00005181
• PubChem SID: 162101019
• PubChem CID: 88369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.601529
• LogD (pH = 7.4): -0.5159319
• Log P: 0.74322104
• Molar Refractivity: 32.2667 cm^3
• Polarizability: 12.321223 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.497

Product Information

• Purity: 95+%
• Salt Data: HI