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

• ChemBase ID: 251482
• Molecular Formular: C9H11NS2
• Molecular Mass: 197.32034
• Monoisotopic Mass: 197.03329136
• SMILES: C1(c2cc(N)ccc2)SCCS1
• Canonical SMILES: Nc1cccc(c1)C1SCCS1
• InChI: InChI=1S/C9H11NS2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5,10H2
• InChIKey: ZXMKFWMYTKRSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06255148
• PubChem SID: 164307392
• PubChem CID: 3446574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1896288
• LogD (pH = 7.4): 2.2102985
• Log P: 2.2105687
• Molar Refractivity: 58.6418 cm^3
• Polarizability: 22.402344 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%