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

• ChemBase ID: 170773
• Molecular Formular: C10H12O2S2
• Molecular Mass: 228.33108
• Monoisotopic Mass: 228.02787162
• SMILES: c1(c(ccc(c1)C1SCCS1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1SCCS1
• InChI: InChI=1S/C10H12O2S2/c1-12-9-6-7(2-3-8(9)11)10-13-4-5-14-10/h2-3,6,10-11H,4-5H2,1H3
• InChIKey: QMTIOHSDTHZCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)-2-methoxyphenol
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)-2-methoxyphenol
• Synonyms: 4-(1,3-dithiolan-2-yl)-2-methoxyphenol; 4-(1,3-Dithiolan-2-yl)-2-methoxy-phenol; 2-(4-Hydroxy-3-methoxyphenyl)-1,3-dithiolane

Database IDs

• CAS Number: 22068-62-8
• MDL Number: MFCD06382872
• PubChem SID: 164226683
• PubChem CID: 2474337

CALCULATED PROPERTIES

• Acid pKa: 9.918838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5782416
• LogD (pH = 7.4): 2.5769536
• Log P: 2.578258
• Molar Refractivity: 62.3855 cm^3
• Polarizability: 24.376747 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichlormethane; Dimethyl Formamide; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H946420

Insecticidal activity.

REFERENCES

• Durden, J. et al.; J. Agr. Food Chem. 17, 94 (1969)