2-(benzenesulfinyl)ethan-1-amine hydrochloride

• ChemBase ID: 272923
• Molecular Formular: C8H12ClNOS
• Molecular Mass: 205.70498
• Monoisotopic Mass: 205.03281269
• SMILES: S(=O)(c1ccccc1)CCN.Cl
• Canonical SMILES: NCCS(=O)c1ccccc1.Cl
• InChI: InChI=1S/C8H11NOS.ClH/c9-6-7-11(10)8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H
• InChIKey: KJMKBPBJANXHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfinyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(benzenesulfinyl)ethanamine hydrochloride
• Synonyms: 2-(benzenesulfinyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483217
• PubChem SID: 164328833
• PubChem CID: 24195708

CALCULATED PROPERTIES

• Acid pKa: 19.064177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7966247
• LogD (pH = 7.4): -1.3807551
• Log P: 0.061865862
• Molar Refractivity: 48.452 cm^3
• Polarizability: 19.135466 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%