ethyl 4-(4-fluorophenyl)-2-isothiocyanatothiophene-3-carboxylate

• ChemBase ID: 229086
• Molecular Formular: C14H10FNO2S2
• Molecular Mass: 307.3631032
• Monoisotopic Mass: 307.01369879
• SMILES: c1(c(csc1N=C=S)c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N=C=S)scc1c1ccc(cc1)F
• InChI: InChI=1S/C14H10FNO2S2/c1-2-18-14(17)12-11(7-20-13(12)16-8-19)9-3-5-10(15)6-4-9/h3-7H,2H2,1H3
• InChIKey: JGMQELSXOCBJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-fluorophenyl)-2-isothiocyanatothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4-(4-fluorophenyl)-2-isothiocyanatothiophene-3-carboxylate
• Synonyms: ethyl 4-(4-fluorophenyl)-2-isothiocyanatothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD06660666
• PubChem SID: 164284996
• PubChem CID: 3755829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.091721
• LogD (pH = 7.4): 5.091721
• Log P: 5.091721
• Molar Refractivity: 81.5131 cm^3
• Polarizability: 31.576548 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%