ethyl 2-(4-carbamothioylphenoxy)acetate

• ChemBase ID: 286586
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=S)(c1ccc(OCC(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C11H13NO3S/c1-2-14-10(13)7-15-9-5-3-8(4-6-9)11(12)16/h3-6H,2,7H2,1H3,(H2,12,16)
• InChIKey: LVFCIEJBJUHZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-carbamothioylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-carbamothioylphenoxy)acetate
• Synonyms: ethyl 2-(4-carbamothioylphenoxy)acetate

Database IDs

• MDL Number: MFCD09936031
• PubChem SID: 180672117
• PubChem CID: 24697289

CALCULATED PROPERTIES

• Acid pKa: 12.680866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5367697
• LogD (pH = 7.4): 1.5367718
• Log P: 1.5367697
• Molar Refractivity: 65.1928 cm^3
• Polarizability: 25.340322 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%