2-{[(3-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 118739
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C1(=NCCN1)SCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSC1=NCCN1
• InChI: InChI=1S/C11H14N2S/c1-9-3-2-4-10(7-9)8-14-11-12-5-6-13-11/h2-4,7H,5-6,8H2,1H3,(H,12,13)
• InChIKey: OJCCCODTWJGHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(3-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(3-methylbenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD06480357
• PubChem SID: 162102575
• PubChem CID: 1711657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54721195
• LogD (pH = 7.4): 1.6969911
• Log P: 2.8773375
• Molar Refractivity: 61.9697 cm^3
• Polarizability: 23.685345 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.62

Product Information

• Purity: 95+%
• Salt Data: HCl