2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid

• ChemBase ID: 249373
• Molecular Formular: C12H14O3S2
• Molecular Mass: 270.36776
• Monoisotopic Mass: 270.03843631
• SMILES: C1(SCCCS1)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)C1SCCCS1
• InChI: InChI=1S/C12H14O3S2/c13-11(14)8-15-10-4-2-9(3-5-10)12-16-6-1-7-17-12/h2-5,12H,1,6-8H2,(H,13,14)
• InChIKey: PSGAXIUHFGMUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(1,3-dithian-2-yl)phenoxyacetic acid
• Synonyms: [4-(1,3-dithian-2-yl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD06655750
• PubChem SID: 164305283
• PubChem CID: 4962324

CALCULATED PROPERTIES

• Acid pKa: 3.38573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6303681
• LogD (pH = 7.4): -0.6748971
• Log P: 2.7315814
• Molar Refractivity: 71.0466 cm^3
• Polarizability: 27.978678 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%