[1-(4-methanesulfinylphenyl)ethyl](methyl)amine

• ChemBase ID: 285690
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: S(=O)(c1ccc(cc1)C(NC)C)C
• Canonical SMILES: CNC(c1ccc(cc1)S(=O)C)C
• InChI: InChI=1S/C10H15NOS/c1-8(11-2)9-4-6-10(7-5-9)13(3)12/h4-8,11H,1-3H3
• InChIKey: SCSJPBNMIUJMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methanesulfinylphenyl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(4-methanesulfinylphenyl)ethyl](methyl)amine
• Synonyms: [1-(4-methanesulfinylphenyl)ethyl](methyl)amine

Database IDs

• MDL Number: MFCD21602612
• PubChem SID: 180671221
• PubChem CID: 73994751

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.4876225
• LogD (pH = 7.4): -1.3734407
• Log P: 0.6815843
• Molar Refractivity: 58.0864 cm^3
• Polarizability: 22.819244 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.368376
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%