2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline

• ChemBase ID: 266160
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(n(ccn1)C)Sc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Sc1nccn1C
• InChI: InChI=1S/C10H11N3S/c1-13-7-6-12-10(13)14-9-5-3-2-4-8(9)11/h2-7H,11H2,1H3
• InChIKey: VQHURTPGQMKPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(1-methylimidazol-2-yl)sulfanyl]aniline
• Synonyms: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD08689821
• PubChem SID: 164322070
• PubChem CID: 15077483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0186155
• LogD (pH = 7.4): 2.1210163
• Log P: 2.1225255
• Molar Refractivity: 60.7673 cm^3
• Polarizability: 22.686941 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%