ethyl 2-[(4-ethoxyphenyl)sulfanyl]propanoate

• ChemBase ID: 811857
• Molecular Formular: C13H18O3S
• Molecular Mass: 254.34522
• Monoisotopic Mass: 254.09766544
• SMILES: C(=O)(C(C)Sc1ccc(cc1)OCC)OCC
• Canonical SMILES: CCOC(=O)C(Sc1ccc(cc1)OCC)C
• InChI: InChI=1S/C13H18O3S/c1-4-15-11-6-8-12(9-7-11)17-10(3)13(14)16-5-2/h6-10H,4-5H2,1-3H3
• InChIKey: NTORWPCYEHSJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-ethoxyphenyl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl 2-[(4-ethoxyphenyl)sulfanyl]propanoate
• Synonyms: 2-[(4-ETHOXYPHENYL)THIO]-PROPANOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 212769-23-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0387154
• LogD (pH = 7.4): 3.0387154
• Log P: 3.0387154
• Molar Refractivity: 70.2725 cm^3
• Polarizability: 27.702509 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%