4-(1,3-dithiolan-2-yl)aniline

• ChemBase ID: 82344
• Molecular Formular: C9H11NS2
• Molecular Mass: 197.32034
• Monoisotopic Mass: 197.03329136
• SMILES: S1C(c2ccc(cc2)N)SCC1
• Canonical SMILES: Nc1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C9H11NS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6,10H2
• InChIKey: LVTRNWONBRLAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)aniline
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)aniline
• Synonyms: 4-(1,3-dithiolan-2-yl)aniline

Database IDs

• CAS Number: 94838-73-0
• MDL Number: MFCD02089734
• PubChem SID: 162069463
• PubChem CID: 2778405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1836343
• LogD (pH = 7.4): 2.210219
• Log P: 2.2105687
• Molar Refractivity: 58.6418 cm^3
• Polarizability: 22.402298 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%