ethyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate

• ChemBase ID: 168649
• Molecular Formular: C11H12O2S
• Molecular Mass: 208.27678
• Monoisotopic Mass: 208.05580062
• SMILES: c1c(ccc(c1)/C=C/C(=O)OCC)S
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)S
• InChI: InChI=1S/C11H12O2S/c1-2-13-11(12)8-5-9-3-6-10(14)7-4-9/h3-8,14H,2H2,1H3/b8-5+
• InChIKey: VOHJDLLHNAYVJW-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate
• Synonyms: 3-(4-Mercaptophenyl)-2-propenoic Acid Ethyl Ester; Ethyl 4-Mercaptocinnamate

Database IDs

• CAS Number: 1076198-07-6
• PubChem SID: 162262781
• PubChem CID: 45039212

CALCULATED PROPERTIES

• Acid pKa: 6.131533
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8779411
• LogD (pH = 7.4): 1.9033344
• Log P: 2.9653287
• Molar Refractivity: 60.5874 cm^3
• Polarizability: 23.169983 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Ethyl Acetate; Methanol