Cas no 534-69-0 (b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate])

b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate] structure
534-69-0 structure
Product Name:b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate]
CAS No:534-69-0
MF:C10H17NO9S2
MW:359.373281240463
CID:369027
PubChem ID:6911854
Update Time:2025-04-19

b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate] Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate]
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate
    • sinigrin
    • 1-S-[(1E)-N-(Sulfooxy)-3-butenimidoyl]-1-thio-beta-D-glucopyranose
    • beta-D-glucopyranose, 1-S-[(1E)-1-[(sulfooxy)imino]-3-buten-1-yl]-1-thio-
    • beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)
    • 534-69-0
    • 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI
    • SCHEMBL325165
    • Myronate
    • Allyl glucosinolate
    • {[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid
    • Myronic acid
    • Inchi： 1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
    • InChI Key： PHZOWSSBXJXFOR-PTGZALFTSA-N
    • SMILES： S(/C(/CC=C)=N/OS(=O)(=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Computed Properties

  • Exact Mass: 359.03451
  • Monoisotopic Mass: 359.034
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 7
  • Complexity: 503
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 200A^2
  • XLogP3: -1.1

Experimental Properties

  • Density: 1.76
  • Melting Point: Mp 125-127 ° (K salt)
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.643
  • PSA: 166.11

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