2-[4-(methylsulfanyl)phenoxy]ethanimidamide hydrochloride

• ChemBase ID: 240243
• Molecular Formular: C9H13ClN2OS
• Molecular Mass: 232.73032
• Monoisotopic Mass: 232.04371173
• SMILES: C(=N)(COc1ccc(SC)cc1)N.Cl
• Canonical SMILES: CSc1ccc(cc1)OCC(=N)N.Cl
• InChI: InChI=1S/C9H12N2OS.ClH/c1-13-8-4-2-7(3-5-8)12-6-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
• InChIKey: WNJFBVCJZDNTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenoxy]ethanimidamide hydrochloride
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenoxy]ethanimidamide hydrochloride
• Synonyms: 2-[4-(methylsulfanyl)phenoxy]ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22392094
• PubChem SID: 164296153
• PubChem CID: 71756507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2232345
• LogD (pH = 7.4): -0.8527389
• Log P: 1.1846606
• Molar Refractivity: 65.781 cm^3
• Polarizability: 21.430117 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%