1-(4-methanesulfinylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 243667
• Molecular Formular: C9H14ClNOS
• Molecular Mass: 219.73156
• Monoisotopic Mass: 219.04846275
• SMILES: S(=O)(c1ccc(cc1)C(N)C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)S(=O)C)N.Cl
• InChI: InChI=1S/C9H13NOS.ClH/c1-7(10)8-3-5-9(6-4-8)12(2)11;/h3-7H,10H2,1-2H3;1H
• InChIKey: VSZVAVBBDDULHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfinylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-methanesulfinylphenyl)ethanamine hydrochloride
• Synonyms: 1-(4-methanesulfinylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578726
• PubChem SID: 164299577
• PubChem CID: 71757310

CALCULATED PROPERTIES

• Acid pKa: 19.368376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.73211
• LogD (pH = 7.4): -1.7422594
• Log P: 0.24900392
• Molar Refractivity: 53.3118 cm^3
• Polarizability: 20.974594 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.188

Product Information

• Purity: 95%