ethyl 3-[(4-methoxyphenyl)sulfanyl]propanoate

• ChemBase ID: 85979
• Molecular Formular: C12H16O3S
• Molecular Mass: 240.31864
• Monoisotopic Mass: 240.08201537
• SMILES: O=C(CCSc1ccc(cc1)OC)OCC
• Canonical SMILES: CCOC(=O)CCSc1ccc(cc1)OC
• InChI: InChI=1S/C12H16O3S/c1-3-15-12(13)8-9-16-11-6-4-10(14-2)5-7-11/h4-7H,3,8-9H2,1-2H3
• InChIKey: HXNJQIZBDYDTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-methoxyphenyl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl 3-[(4-methoxyphenyl)sulfanyl]propanoate
• Synonyms: ethyl 3-[(4-methoxyphenyl)thio]propanoate

Database IDs

• MDL Number: MFCD01934461
• PubChem SID: 162073095
• PubChem CID: 2797005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5577118
• LogD (pH = 7.4): 2.5577118
• Log P: 2.5577118
• Molar Refractivity: 65.631 cm^3
• Polarizability: 25.861126 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true