Cas no 26888-03-9 (b-D-Glucopyranose, 1-thio-,1-[4-(methylthio)-N-(sulfooxy)butanimidate])

b-D-Glucopyranose, 1-thio-,1-[4-(methylthio)-N-(sulfooxy)butanimidate] structure
26888-03-9 structure
Product Name:b-D-Glucopyranose, 1-thio-,1-[4-(methylthio)-N-(sulfooxy)butanimidate]
CAS No:26888-03-9
MF:C11H21NO9S3
MW:407.480740308762
CID:279639
PubChem ID:9548638
Update Time:2025-04-19

b-D-Glucopyranose, 1-thio-,1-[4-(methylthio)-N-(sulfooxy)butanimidate] Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranose, 1-thio-,1-[4-(methylthio)-N-(sulfooxy)butanimidate]
    • 5TAV30MLR4
    • beta-D-Glucopyranose, 1-thio-, 1-(4-(methylthio)-N-(sulfoxy)butanimidate)
    • 3-Methylthiopropyl glucosinolate
    • UNII-5TAV30MLR4
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfanyl-N-sulfooxybutanimidothioate
    • GLUCOIBERVIRIN
    • 26888-03-9
    • Glucoiberverin
    • 3-methylthiopropylglucosinolate
    • 3-(Methylthio)propyl glucosinolate
    • Inchi： 1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
    • InChI Key： ZCZCVJVUJGULMO-BZVDQRPCSA-N
    • SMILES： S(/C(/CCCSC)=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: 406.0301
  • Monoisotopic Mass: 407.038
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 9
  • Complexity: 509
  • 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: 225A^2
  • XLogP3: -0.9

Experimental Properties

  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • PSA: 168.94

b-D-Glucopyranose, 1-thio-,1-[4-(methylthio)-N-(sulfooxy)butanimidate] Related Literature

26888-03-9 (b-D-Glucopyranose, 1-thio-,1-[4-(methylthio)-N-(sulfooxy)butanimidate]) Related Products

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