(2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoic acid

• ChemBase ID: 44195
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: C(=O)(/C=C/c1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H10O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
• InChIKey: AHBHKZCSIUIANZ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoic acid; 3-[4-(methylsulfanyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoic acid; 3-[4-(methylsulfanyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(Methylsulfanyl)phenyl]acrylic acid; 4-(Methylthio)cinnamic acid; 3-(4-Methylsulfanyl-phenyl)-acrylic acid

Database IDs

• CAS Number: 102016-58-0
• MDL Number: MFCD00266583
• PubChem SID: 162048958
• PubChem CID: 735858

CALCULATED PROPERTIES

• Acid pKa: 4.256875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4992898
• LogD (pH = 7.4): -0.22966057
• Log P: 2.7643034
• Molar Refractivity: 55.8188 cm^3
• Polarizability: 21.073555 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 175 °C; 174-175°C; 177 - 179°C
• Hydrophobicity(logP): 2.798

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%