2-[(naphthalen-1-ylmethyl)sulfanyl]aniline

• ChemBase ID: 240945
• Molecular Formular: C17H15NS
• Molecular Mass: 265.3727
• Monoisotopic Mass: 265.09252049
• SMILES: S(c1c(N)cccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccccc1SCc1cccc2c1cccc2
• InChI: InChI=1S/C17H15NS/c18-16-10-3-4-11-17(16)19-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12,18H2
• InChIKey: OJRDSQOKURLLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-ylmethyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(naphthalen-1-ylmethyl)sulfanyl]aniline
• Synonyms: 2-[(naphthalen-1-ylmethyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12550313
• PubChem SID: 164296855
• PubChem CID: 28373199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3773537
• LogD (pH = 7.4): 4.382641
• Log P: 4.382709
• Molar Refractivity: 84.6293 cm^3
• Polarizability: 33.620766 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.216

Product Information

• Purity: 95%