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

• ChemBase ID: 172768
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: c1c(ccc(c1)/C=C/C(=O)OC)S
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)S
• InChI: InChI=1S/C10H10O2S/c1-12-10(11)7-4-8-2-5-9(13)6-3-8/h2-7,13H,1H3/b7-4+
• InChIKey: PTHBLFORUKMDES-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate
• Synonyms: 3-(4-Mercaptophenyl)-2-propenoic Acid Methyl Ester; p-Mercapto-cinnamic Acid Methyl Ester; 4-Mercaptocinnamic Acid Methyl Ester

Database IDs

• CAS Number: 90843-37-1
• PubChem SID: 164228678
• PubChem CID: 6241414

CALCULATED PROPERTIES

• Acid pKa: 6.2408185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5389864
• LogD (pH = 7.4): 1.6079471
• Log P: 2.6085207
• Molar Refractivity: 55.8388 cm^3
• Polarizability: 21.326946 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true