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

• ChemBase ID: 116788
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: [N+](=O)(c1cc(CSC2=NCCN2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CSC1=NCCN1
• InChI: InChI=1S/C10H11N3O2S/c14-13(15)9-3-1-2-8(6-9)7-16-10-11-4-5-12-10/h1-3,6H,4-5,7H2,(H,11,12)
• InChIKey: MATHIEDKJLODTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661057
• PubChem SID: 162102202
• PubChem CID: 16362746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.026223276
• LogD (pH = 7.4): 1.1235638
• Log P: 2.3039002
• Molar Refractivity: 64.2532 cm^3
• Polarizability: 23.799553 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.257

Product Information

• Purity: 95+%
• Salt Data: HCl