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

• ChemBase ID: 116584
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: C1(=NCCN1)SCC
• Canonical SMILES: CCSC1=NCCN1
• InChI: InChI=1S/C5H10N2S/c1-2-8-5-6-3-4-7-5/h2-4H2,1H3,(H,6,7)
• InChIKey: CSYAQCWITOMLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03427542
• PubChem SID: 162101580
• PubChem CID: 81756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3431045
• LogD (pH = 7.4): -0.23224314
• Log P: 0.996251
• Molar Refractivity: 37.0645 cm^3
• Polarizability: 14.160373 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.01

Product Information

• Purity: 95+%
• Salt Data: HI