Cas no 121949-96-0 (2-Propenamide,N-(2-hydroxyethyl)-3-[(R)-methylsulfinyl]-, (2E)-)

2-Propenamide,N-(2-hydroxyethyl)-3-[(R)-methylsulfinyl]-, (2E)- structure
121949-96-0 structure
Product Name:2-Propenamide,N-(2-hydroxyethyl)-3-[(R)-methylsulfinyl]-, (2E)-
CAS No:121949-96-0
MF:C6H11NO3S
MW:177.221440553665
CID:143006
Update Time:2024-03-01

2-Propenamide,N-(2-hydroxyethyl)-3-[(R)-methylsulfinyl]-, (2E)- Chemical and Physical Properties

Names and Identifiers

    • 2-Propenamide,N-(2-hydroxyethyl)-3-[(R)-methylsulfinyl]-, (2E)-
    • (R)-(+)-trans-N-(2-Hydroxyethyl)-3-(methylsulfinyl)-2-propenamide
    • 2-Propenamide,N-(2-hydroxyethyl)-3-(methylsulfinyl)-, [R-(E)]-
    • Entadamide C
    • 2-Propenamide, N-(2-hydroxyethyl)-3-[(R)-methylsulfinyl]-, (2E)-
    • Inchi： 1S/C6H11NO3S/c1-11(10)5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+/t11-/m1/s1
    • InChI Key： LBGAGBWSXXFWGZ-XGQHYKRYSA-N
    • SMILES： C(NCCO)(=O)/C=C/[S@@](C)=O

Computed Properties

  • Exact Mass: 116.01092
  • Monoisotopic Mass: 177.046
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 4
  • Complexity: 179
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 1
  • XLogP3: -1.907

Experimental Properties

  • Density: 1.321±0.06 g/cm3(Predicted)
  • Melting Point: 141-142 °C(Solv: acetone (67-64-1))
  • Boiling Point: 501.5±50.0 °C(Predicted)
  • PSA: 74.6
  • pka: 12.11±0.46(Predicted)

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