2-(4-chloro-3-nitrophenyl)-1,3-dithiolane

• ChemBase ID: 245611
• Molecular Formular: C9H8ClNO2S2
• Molecular Mass: 261.74832
• Monoisotopic Mass: 260.96849818
• SMILES: [N+](=O)(c1cc(C2SCCS2)ccc1Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C1SCCS1
• InChI: InChI=1S/C9H8ClNO2S2/c10-7-2-1-6(5-8(7)11(12)13)9-14-3-4-15-9/h1-2,5,9H,3-4H2
• InChIKey: CEDROOCKDRXVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane
• IUPAC Traditional name: 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane
• Synonyms: 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane

Database IDs

• MDL Number: MFCD06655308
• PubChem SID: 164301521
• PubChem CID: 4961855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5835235
• LogD (pH = 7.4): 3.5835235
• Log P: 3.5835235
• Molar Refractivity: 66.0709 cm^3
• Polarizability: 25.070242 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.911

Product Information

• Purity: 95%