2-{[2-(4-ethoxyphenoxy)ethyl]sulfanyl}acetic acid

• ChemBase ID: 261091
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: C(=O)(O)CSCCOc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)OCCSCC(=O)O
• InChI: InChI=1S/C12H16O4S/c1-2-15-10-3-5-11(6-4-10)16-7-8-17-9-12(13)14/h3-6H,2,7-9H2,1H3,(H,13,14)
• InChIKey: KIYLPIUVXTUBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-ethoxyphenoxy)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(4-ethoxyphenoxy)ethyl]sulfanyl}acetic acid
• Synonyms: 2-{[2-(4-ethoxyphenoxy)ethyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD11646458
• PubChem SID: 164317001
• PubChem CID: 43237552

CALCULATED PROPERTIES

• Acid pKa: 3.809377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28059044
• LogD (pH = 7.4): -1.2843214
• Log P: 1.9737297
• Molar Refractivity: 67.0911 cm^3
• Polarizability: 26.331612 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%