beta-D-Glucopyranose, 1-thio-, 1-(4-(methylthio)-N-(sulfoxy)butanimidate)

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  • Identifiers

    CAS number
    26888-03-9

    Molecular formula
    C11H21NO9S3

    SMILES
    CSCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.54%
    Meaty 50.37%
    Savory 44.86%
    Sulfurous 43.95%
    Roasted 40.99%
    Cooked 32.93%
    Onion 28.89%
    Beefy 21.59%
    Garlic 18.53%
    Alliaceous 17.29%

     

    Flavor
    Bitter 80.38%
    Bland 28.39%
    Odorless 25.7%
    Sweet-like 21.89%
    Cedarleaf 20.4%
    Nitrile 20.08%
    Bouillon 19.84%
    Scallion 19.59%
    Gooseberry 19.36%
    Taco 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    6.88 (neutral)

    Molecular weight
    407.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1188°C

    Flash point

    • 245.45 ˚C est.

  • Synonyms

    • beta-D-Glucopyranose, 1-thio-, 1-(4-(methylthio)-N-(sulfoxy)butanimidate)
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfanyl-N-sulfooxybutanimidothioate
    • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-4-methylsulfanyl-N-sulfooxybutanimidothioate
    • RefChem:1079653
    • GLUCOIBERVIRIN
    • 26888-03-9
    • UNII-5TAV30MLR4
    • 5TAV30MLR4
    • 3-Methylthiopropyl glucosinolate
    • SCHEMBL29483342
    • 26888-03-9

  • Applications

    Chemical name: beta-D-Glucopyranose, 1-thio-, 1-(4-(methylthio)-N-(sulfoxy)butanimidate) (CAS 26888-03-9) is primarily used as a glycosyl donor and intermediate in carbohydrate chemistry, enabling glycosylation reactions to assemble oligosaccharides and glycosylated derivatives for pharmaceutical lead development and agrochemical research. It serves as a building block for the synthesis of glycosylated natural product analogs and for the production of carbohydrate-functionalized materials and polymers. It may also act as a precursor for conjugation to aglycones in medicinal chemistry, supporting exploration of carbohydrate-based probes or labels in research. Its use is typically in synthesis and process development, and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.43
    methanol 12.32
    isopropanol 0.93
    water 26.18
    ethyl acetate 0.42
    n-propanol 1.23
    acetone 3.25
    n-butanol 0.75
    acetonitrile 0.81
    DMF 44.52
    toluene 0.35
    isobutanol 0.52
    1,4-dioxane 1.25
    methyl acetate 0.61
    THF 3.07
    2-butanone 1.02
    n-pentanol 0.51
    sec-butanol 0.63
    n-hexane 0.04
    ethylene glycol 21.49
    NMP 62.41
    cyclohexane 0.25
    DMSO 143.05
    n-butyl acetate 0.51
    n-octanol 0.51
    chloroform 0.26
    n-propyl acetate 0.38
    acetic acid 23.51
    dichloromethane 0.38
    cyclohexanone 3.51
    propylene glycol 12.49
    isopropyl acetate 0.38
    DMAc 34.99
    2-ethoxyethanol 7.65
    isopentanol 0.53
    n-heptane 0.13
    ethyl formate 1.26
    1,2-dichloroethane 0.54
    n-hexanol 0.73
    2-methoxyethanol 24.68
    isobutyl acetate 0.18
    tetrachloromethane 0.12
    n-pentyl acetate 0.58
    transcutol 12.47
    n-heptanol 0.84
    ethylbenzene 0.18
    MIBK 0.66
    2-propoxyethanol 5.96
    tert-butanol 0.9
    MTBE 0.16
    2-butoxyethanol 4.25
    propionic acid 3.43
    o-xylene 0.45
    formic acid 103.94
    diethyl ether 0.26
    m-xylene 0.35
    p-xylene 0.22
    chlorobenzene 0.18
    dimethyl carbonate 2.28
    n-octane 0.07
    formamide 106.93
    cyclopentanone 5.5
    2-pentanone 1.05
    anisole 0.4
    cyclopentyl methyl ether 1.15
    gamma-butyrolactone 7.09
    1-methoxy-2-propanol 10.65
    pyridine 1.73
    3-pentanone 0.84
    furfural 11.11
    n-dodecane 0.04
    diethylene glycol 19.42
    diisopropyl ether 0.13
    tert-amyl alcohol 0.66
    acetylacetone 3.54
    n-hexadecane 0.05
    acetophenone 1.31
    methyl propionate 1.13
    isopentyl acetate 0.44
    trichloroethylene 0.94
    n-nonanol 0.55
    cyclohexanol 1.33
    benzyl alcohol 1.44
    2-ethylhexanol 0.39
    isooctanol 0.51
    dipropyl ether 0.43
    1,2-dichlorobenzene 0.23
    ethyl lactate 2.26
    propylene carbonate 2.5
    n-methylformamide 19.28
    2-pentanol 0.44
    n-pentane 0.07
    1-propoxy-2-propanol 3.46
    1-methoxy-2-propyl acetate 1.78
    2-(2-methoxypropoxy) propanol 4.97
    mesitylene 0.29
    ε-caprolactone 2.79
    p-cymene 0.29
    epichlorohydrin 2.63
    1,1,1-trichloroethane 0.17
    2-aminoethanol 15.3
    morpholine-4-carbaldehyde 26.04
    sulfolane 40.4
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 0.9
    n-hexyl acetate 0.61
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 6.63
    sec-butyl acetate 0.21
    tert-butyl acetate 0.61
    decalin 0.05
    glycerin 51.97
    diglyme 9.3
    acrylic acid 8.93
    isopropyl myristate 0.29
    n-butyric acid 2.33
    acetyl acetate 0.73
    di(2-ethylhexyl) phthalate 0.85
    ethyl propionate 0.39
    nitromethane 19.57
    1,2-diethoxyethane 0.77
    benzonitrile 0.71
    trioctyl phosphate 0.66
    1-bromopropane 0.14
    gamma-valerolactone 14.09
    n-decanol 0.44
    triethyl phosphate 0.62
    4-methyl-2-pentanol 0.25
    propionitrile 0.44
    vinylene carbonate 2.73
    1,1,2-trichlorotrifluoroethane 17.2
    DMS 1.08
    cumene 0.15
    2-octanol 0.37
    2-hexanone 0.49
    octyl acetate 0.51
    limonene 0.44
    1,2-dimethoxyethane 3.68
    ethyl orthosilicate 0.49
    tributyl phosphate 0.6
    diacetone alcohol 3.84
    N,N-dimethylaniline 0.74
    acrylonitrile 1.34
    aniline 0.99
    1,3-propanediol 10.18
    bromobenzene 0.12
    dibromomethane 0.22
    1,1,2,2-tetrachloroethane 1.02
    2-methyl-cyclohexyl acetate 0.77
    tetrabutyl urea 1.62
    diisobutyl methanol 0.29
    2-phenylethanol 1.44
    styrene 0.18
    dioctyl adipate 0.77
    dimethyl sulfate 9.26
    ethyl butyrate 0.51
    methyl lactate 8.18
    butyl lactate 2.16
    diethyl carbonate 0.41
    propanediol butyl ether 6.29
    triethyl orthoformate 0.62
    p-tert-butyltoluene 0.31
    methyl 4-tert-butylbenzoate 2.92
    morpholine 2.51
    tert-butylamine 0.3
    n-dodecanol 0.32
    dimethoxymethane 7.43
    ethylene carbonate 1.61
    cyrene 12.95
    2-ethoxyethyl acetate 1.14
    2-ethylhexyl acetate 0.33
    1,2,4-trichlorobenzene 0.41
    4-methylpyridine 0.98
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.29
    DEF 3.45
    dimethyl isosorbide 8.57
    tetrachloroethylene 1.05
    eugenol 4.12
    triacetin 2.08
    span 80 4.84
    1,4-butanediol 3.93
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 0.37
    methyl formate 11.38
    2-methyl-1-butanol 0.49
    n-decane 0.08
    butyronitrile 0.36
    3,7-dimethyl-1-octanol 0.39
    1-chlorooctane 0.16
    1-chlorotetradecane 0.08
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.03
    cyclooctane 0.13
    cyclopentanol 1.91
    tetrahydropyran 0.65
    tert-amyl methyl ether 0.26
    2,5,8-trioxanonane 9.95
    1-hexene 0.08
    2-isopropoxyethanol 2.59
    2,2,2-trifluoroethanol 13.36
    methyl butyrate 0.64

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction