2-(benzylsulfanyl)aniline

• ChemBase ID: 91136
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: Nc1c(cccc1)SCc1ccccc1
• Canonical SMILES: Nc1ccccc1SCc1ccccc1
• InChI: InChI=1S/C13H13NS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2
• InChIKey: YOLYJTSQMGIQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)aniline
• IUPAC Traditional name: 2-(benzylsulfanyl)aniline
• Synonyms: 2-Aminophenyl benzyl thioether; 2-(benzylthio)aniline

Database IDs

• CAS Number: 6325-92-4
• MDL Number: MFCD00025188
• PubChem SID: 162077840
• PubChem CID: 80616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3882403
• LogD (pH = 7.4): 3.393169
• Log P: 3.393232
• Molar Refractivity: 68.1791 cm^3
• Polarizability: 26.006172 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.042

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%