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

• ChemBase ID: 266334
• Molecular Formular: C10H10ClN3S
• Molecular Mass: 239.7245
• Monoisotopic Mass: 239.02839602
• SMILES: c1(n(ccn1)C)Sc1c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)Sc1nccn1C
• InChI: InChI=1S/C10H10ClN3S/c1-14-5-4-13-10(14)15-9-3-2-7(11)6-8(9)12/h2-6H,12H2,1H3
• InChIKey: WTYXISQJDIFDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 5-chloro-2-[(1-methylimidazol-2-yl)sulfanyl]aniline
• Synonyms: 5-chloro-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11132286
• PubChem SID: 164322244
• PubChem CID: 15077495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.62349
• LogD (pH = 7.4): 2.725072
• Log P: 2.7265701
• Molar Refractivity: 65.5721 cm^3
• Polarizability: 24.560402 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%