2-(prop-2-en-1-ylsulfanyl)aniline

• ChemBase ID: 249331
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: c1(c(N)cccc1)SCC=C
• Canonical SMILES: C=CCSc1ccccc1N
• InChI: InChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
• InChIKey: HDIIJUUMINQFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)aniline
• IUPAC Traditional name: 2-(prop-2-en-1-ylsulfanyl)aniline
• Synonyms: 2-(allylthio)aniline

Database IDs

• CAS Number: 77053-20-4
• MDL Number: MFCD06655714
• PubChem SID: 164305241
• PubChem CID: 4962286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3944452
• LogD (pH = 7.4): 2.3999383
• Log P: 2.400009
• Molar Refractivity: 52.7292 cm^3
• Polarizability: 19.830065 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%