2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine

• ChemBase ID: 114903
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: c1(c(cc(c(c1)OC)OC)OC)C1NCCS1
• Canonical SMILES: COc1cc(OC)c(cc1C1NCCS1)OC
• InChI: InChI=1S/C12H17NO3S/c1-14-9-7-11(16-3)10(15-2)6-8(9)12-13-4-5-17-12/h6-7,12-13H,4-5H2,1-3H3
• InChIKey: RJQAJSKREVOHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
• Synonyms: 2-(2,4,5-Trimethoxyphenyl)-1,3-thiazolidine

Database IDs

• MDL Number: MFCD08138302
• PubChem SID: 162099702
• PubChem CID: 18567881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.047533784
• LogD (pH = 7.4): 1.4174566
• Log P: 1.6172643
• Molar Refractivity: 68.8311 cm^3
• Polarizability: 27.272127 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.77674

Product Information

• Purity: 95+%