ethyl 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate

• ChemBase ID: 82579
• Molecular Formular: C11H14O2S2
• Molecular Mass: 242.35766
• Monoisotopic Mass: 242.04352169
• SMILES: s1c(c(c(c1SC)C=C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C=C)SC
• InChI: InChI=1S/C11H14O2S2/c1-5-8-7(3)9(10(12)13-6-2)15-11(8)14-4/h5H,1,6H2,2-4H3
• InChIKey: FFNYJXHQCYRVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate
• Synonyms: ethyl 3-methyl-5-(methylthio)-4-vinylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00106867
• PubChem SID: 162069698
• PubChem CID: 2778780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2907486
• LogD (pH = 7.4): 4.2907486
• Log P: 4.2907486
• Molar Refractivity: 66.3681 cm^3
• Polarizability: 25.442621 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true