methyl 2-(5-formylthiophen-2-yl)acetate

• ChemBase ID: 243358
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: c1(sc(cc1)C=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(s1)C=O
• InChI: InChI=1S/C8H8O3S/c1-11-8(10)4-6-2-3-7(5-9)12-6/h2-3,5H,4H2,1H3
• InChIKey: XEPLVJGUCPMHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-formylthiophen-2-yl)acetate
• IUPAC Traditional name: methyl 2-(5-formylthiophen-2-yl)acetate
• Synonyms: methyl 2-(5-formylthiophen-2-yl)acetate

Database IDs

• MDL Number: MFCD22741196
• PubChem SID: 164299268
• PubChem CID: 71757236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5147113
• LogD (pH = 7.4): 1.5147113
• Log P: 1.5147113
• Molar Refractivity: 45.3927 cm^3
• Polarizability: 17.263792 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%