2-methanesulfinyl-1-phenylethan-1-amine

• ChemBase ID: 282745
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: S(=O)(CC(c1ccccc1)N)C
• Canonical SMILES: NC(c1ccccc1)CS(=O)C
• InChI: InChI=1S/C9H13NOS/c1-12(11)7-9(10)8-5-3-2-4-6-8/h2-6,9H,7,10H2,1H3
• InChIKey: XYQCUGXQYRHLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfinyl-1-phenylethan-1-amine
• IUPAC Traditional name: 2-methanesulfinyl-1-phenylethanamine
• Synonyms: 2-methanesulfinyl-1-phenylethan-1-amine

Database IDs

• MDL Number: MFCD20381897
• PubChem SID: 180668276
• PubChem CID: 13593497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0434036
• LogD (pH = 7.4): -1.5098825
• Log P: -0.26842004
• Molar Refractivity: 53.0406 cm^3
• Polarizability: 20.995247 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.064

Product Information

• Purity: 95%