2-(benzenesulfinyl)ethan-1-amine

• ChemBase ID: 272836
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: S(=O)(c1ccccc1)CCN
• Canonical SMILES: NCCS(=O)c1ccccc1
• InChI: InChI=1S/C8H11NOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,6-7,9H2
• InChIKey: USGBICHYFBISPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14612847
• PubChem SID: 164328746
• PubChem CID: 426608

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%