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

• ChemBase ID: 248631
• Molecular Formular: C10H13NS2
• Molecular Mass: 211.34692
• Monoisotopic Mass: 211.04894142
• SMILES: C1(c2cc(N)ccc2)SCCCS1
• Canonical SMILES: Nc1cccc(c1)C1SCCCS1
• InChI: InChI=1S/C10H13NS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7,10H,2,5-6,11H2
• InChIKey: FSAJZNMDNBKITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660537
• PubChem SID: 164304541
• PubChem CID: 4962122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5605068
• LogD (pH = 7.4): 2.5820615
• Log P: 2.5823433
• Molar Refractivity: 63.1992 cm^3
• Polarizability: 24.246855 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%