ethyl (3E)-2-oxo-4-(thiophen-3-yl)but-3-enoate

• ChemBase ID: 261097
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: C(=O)(C(=O)/C=C/c1cscc1)OCC
• Canonical SMILES: CCOC(=O)C(=O)/C=C/c1cscc1
• InChI: InChI=1S/C10H10O3S/c1-2-13-10(12)9(11)4-3-8-5-6-14-7-8/h3-7H,2H2,1H3/b4-3+
• InChIKey: VOWDAMHVMSSCOK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3E)-2-oxo-4-(thiophen-3-yl)but-3-enoate
• IUPAC Traditional name: ethyl (3E)-2-oxo-4-(thiophen-3-yl)but-3-enoate
• Synonyms: ethyl (3E)-2-oxo-4-(thiophen-3-yl)but-3-enoate

Database IDs

• CAS Number: 1031927-95-3
• MDL Number: MFCD10703322
• PubChem SID: 164317007
• PubChem CID: 39345739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9417832
• LogD (pH = 7.4): 2.9417832
• Log P: 2.9417832
• Molar Refractivity: 55.0294 cm^3
• Polarizability: 20.737171 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%