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

• ChemBase ID: 116573
• Molecular Formular: C7H14N2S
• Molecular Mass: 158.26446
• Monoisotopic Mass: 158.08776946
• SMILES: C1(=NCCN1)SCCCC
• Canonical SMILES: CCCCSC1=NCCN1
• InChI: InChI=1S/C7H14N2S/c1-2-3-6-10-7-8-4-5-9-7/h2-6H2,1H3,(H,8,9)
• InChIKey: IECYSNCSCGTHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661049
• PubChem SID: 162101618
• PubChem CID: 436971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37554732
• LogD (pH = 7.4): 0.73740333
• Log P: 1.9633421
• Molar Refractivity: 46.1895 cm^3
• Polarizability: 17.842215 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.894

Product Information

• Purity: 95+%
• Salt Data: HI