3-[(2-methoxyethanesulfinyl)methyl]aniline

• ChemBase ID: 276160
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(Cc1cc(N)ccc1)CCOC
• Canonical SMILES: COCCS(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C10H15NO2S/c1-13-5-6-14(12)8-9-3-2-4-10(11)7-9/h2-4,7H,5-6,8,11H2,1H3
• InChIKey: FEGPRZQXTZVDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethanesulfinyl)methyl]aniline
• IUPAC Traditional name: 3-[(2-methoxyethanesulfinyl)methyl]aniline
• Synonyms: 3-{[(2-methoxyethane)sulfinyl]methyl}aniline

Database IDs

• MDL Number: MFCD14631029
• PubChem SID: 164332070
• PubChem CID: 54594034

CALCULATED PROPERTIES

• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27434164
• LogD (pH = 7.4): -0.25516567
• Log P: -0.25491557
• Molar Refractivity: 61.1367 cm^3
• Polarizability: 23.13962 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.375

Product Information

• Purity: 95%