N-[2-(tert-butylsulfanyl)ethyl]-2,3,3-trichloroprop-2-enamide

• ChemBase ID: 81145
• Molecular Formular: C9H14Cl3NOS
• Molecular Mass: 290.63756
• Monoisotopic Mass: 288.98616811
• SMILES: O=C(C(=C(Cl)Cl)Cl)NCCSC(C)(C)C
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)NCCSC(C)(C)C
• InChI: InChI=1S/C9H14Cl3NOS/c1-9(2,3)15-5-4-13-8(14)6(10)7(11)12/h4-5H2,1-3H3,(H,13,14)
• InChIKey: RHNBNJYCKQSHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tert-butylsulfanyl)ethyl]-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-[2-(tert-butylsulfanyl)ethyl]-2,3,3-trichloroprop-2-enamide
• Synonyms: N-[2-(tert-butylthio)ethyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD02089576
• PubChem SID: 162068264
• PubChem CID: 2776984

CALCULATED PROPERTIES

• Acid pKa: 9.770024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6279356
• LogD (pH = 7.4): 2.626319
• Log P: 2.6279564
• Molar Refractivity: 80.2803 cm^3
• Polarizability: 26.993906 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true