PYRROLIDINO-[1,2e]-4H-2,4-DIMETHYL-1,3,5-DITHIAZINE

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  • Identifiers

    CAS number
    116505-60-3

    Molecular formula
    C8H15NS2

    SMILES
    C[C@H]1N2CCC[C@H]2S[C@H](S1)C

  • Odor profile

    Fragrance
    Meaty 80.25%
    Roasted 74.14%
    Nutty 69.17%
    Cooked 47.71%
    Beefy 47.46%
    Popcorn 40.14%
    Sulfurous 39.22%
    Savory 32.79%
    Cocoa 32.7%
    Hazelnut 32.01%

     

    Flavor
    Roasted 41.27%
    Sulfurous 31.09%
    Meaty 23.74%
    Alkaline 23.32%
    Bouillon 23.02%
    Shrimp 21.94%
    Peanut 21.87%
    Scallion 21.67%
    Cereal 21.57%
    Savory 21.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    5.09 (weak acid)

    Molecular weight
    189.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 117.83 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water; soluble in pentane and diethyl ether
    • Soluble (in ethanol)

  • Synonyms

    • 116505-60-3
    • Pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
    • FEMA No. 4321
    • DTC802H23E
    • 2,4-Dimethyl(4H)pyrrolidino(1,2E)-1,3,5-dithiazine
    • 2,4-Dimethyltetrahydropyrrolo(2,1-d)(1,3,5)-dithiazine
    • Pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine [FHFI]
    • (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
    • Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine
    • 4H-PYRROLO(2,1-D)-1,3,5-DITHIAZINE, TETRAHYDRO-2,4-DIMETHYL-, (2S-(2.ALPHA.,4.ALPHA.,8A.BETA.))-
    • 4H-Pyrrolo(2,1-d)-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, (2S-(2alpha,4alpha,8abeta))-
    • 2,4-Dimethyl(4H)pyrrolidino[1,2e]-1,3,5-dithiazine
    • 2,4-DIMETHYLTETRAHYDROPYRROLO[2,1-d][1,3,5]-DITHIAZINE
    • 4H-Pyrrolo[2,1-d]-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, [2S-(2.alpha.,4.alpha.,8a.beta.)]-
    • 2,4-dimethyl-hexahydropyrrolo(2,1-d)(1,3,5)dithiazine
    • 2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
    • UNII-DTC802H23E
    • CHEBI:173249
    • OJEOXDLLIADRBL-BIIVOSGPSA-N
    • DTXSID301019780
    • Q27276591
    • Pyrrolidino-(1,2e)-4H-2,4-dimeethyl-1,3,5-dithiazine
    • (2S,4S,8aR)-2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
    • (2S,4S,8AR)-2,4-dimethyltetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
    • Pyrrolidino-(1,2e)-4H-2,4-dimeethyl-1,3,5-dithiazine List Acronyms
    • 4H-Pyrrolo2,1-D-1,3,5-dithiazine,tetrahydro-2,4-dimethyl-,2s-(2.alpha.,4.alpha.,8a.beta.)-

  • Applications

    PYRROLIDINO-[1,2e]-4H-2,4-DIMETHYL-1,3,5-DITHIAZINE is primarily used as an organic synthesis intermediate. In practice, it is commonly evaluated for pharmaceutical development and agrochemical development; it can serve as a building block in polymer and coating applications for advanced materials; it may act as a reactive intermediate in coatings and inks; and it is explored as a precursor for heterocyclic sulfur-nitrogen compounds used in functional electronic materials. CAS 116505-60-3.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 221.74
    methanol 280.47
    isopropanol 172.88
    water 8.64
    ethyl acetate 433.21
    n-propanol 205.89
    acetone 538.16
    n-butanol 179.09
    acetonitrile 416.78
    DMF 504.16
    toluene 282.64
    isobutanol 160.29
    1,4-dioxane 770.99
    methyl acetate 427.12
    THF 840.71
    2-butanone 418.01
    n-pentanol 119.94
    sec-butanol 147.66
    n-hexane 8.26
    ethylene glycol 145.14
    NMP 579.81
    cyclohexane 37.6
    DMSO 598.28
    n-butyl acetate 341.93
    n-octanol 132.68
    chloroform 1084.9
    n-propyl acetate 226.64
    acetic acid 413.13
    dichloromethane 878.48
    cyclohexanone 709.32
    propylene glycol 141.57
    isopropyl acetate 281.94
    DMAc 393.44
    2-ethoxyethanol 280.41
    isopentanol 148.82
    n-heptane 20.05
    ethyl formate 317.89
    1,2-dichloroethane 451.52
    n-hexanol 199.98
    2-methoxyethanol 494.53
    isobutyl acetate 171.11
    tetrachloromethane 216.24
    n-pentyl acetate 251.04
    transcutol 866.31
    n-heptanol 128.83
    ethylbenzene 80.57
    MIBK 203.09
    2-propoxyethanol 463.52
    tert-butanol 175.59
    MTBE 174.28
    2-butoxyethanol 276.71
    propionic acid 295.4
    o-xylene 153.05
    formic acid 196.81
    diethyl ether 224.04
    m-xylene 178.35
    p-xylene 104.56
    chlorobenzene 450.99
    dimethyl carbonate 207.86
    n-octane 11.44
    formamide 223.72
    cyclopentanone 760.63
    2-pentanone 319.65
    anisole 217.68
    cyclopentyl methyl ether 381.66
    gamma-butyrolactone 869.56
    1-methoxy-2-propanol 370.27
    pyridine 643.85
    3-pentanone 287.34
    furfural 847.3
    n-dodecane 14.47
    diethylene glycol 438.65
    diisopropyl ether 88.51
    tert-amyl alcohol 139.69
    acetylacetone 502.64
    n-hexadecane 17.18
    acetophenone 236.11
    methyl propionate 342.28
    isopentyl acetate 291.46
    trichloroethylene 963.91
    n-nonanol 117.57
    cyclohexanol 249.67
    benzyl alcohol 193.9
    2-ethylhexanol 134.8
    isooctanol 104.75
    dipropyl ether 158.53
    1,2-dichlorobenzene 373.77
    ethyl lactate 139.38
    propylene carbonate 480.99
    n-methylformamide 352.91
    2-pentanol 123.17
    n-pentane 14.99
    1-propoxy-2-propanol 318.67
    1-methoxy-2-propyl acetate 396.97
    2-(2-methoxypropoxy) propanol 239.87
    mesitylene 119.97
    ε-caprolactone 591.26
    p-cymene 95.74
    epichlorohydrin 780.42
    1,1,1-trichloroethane 545.82
    2-aminoethanol 179.72
    morpholine-4-carbaldehyde 692.52
    sulfolane 792.03
    2,2,4-trimethylpentane 14.41
    2-methyltetrahydrofuran 561.12
    n-hexyl acetate 294.45
    isooctane 12.52
    2-(2-butoxyethoxy)ethanol 320.89
    sec-butyl acetate 160.81
    tert-butyl acetate 270.75
    decalin 21.17
    glycerin 250.23
    diglyme 584.04
    acrylic acid 306.9
    isopropyl myristate 128.57
    n-butyric acid 375.58
    acetyl acetate 381.45
    di(2-ethylhexyl) phthalate 137.22
    ethyl propionate 188.27
    nitromethane 832.2
    1,2-diethoxyethane 326.01
    benzonitrile 361.02
    trioctyl phosphate 104.38
    1-bromopropane 221.96
    gamma-valerolactone 1106.48
    n-decanol 91.93
    triethyl phosphate 125.57
    4-methyl-2-pentanol 90.01
    propionitrile 270.17
    vinylene carbonate 517.12
    1,1,2-trichlorotrifluoroethane 497.84
    DMS 281.1
    cumene 65.08
    2-octanol 90.26
    2-hexanone 192.46
    octyl acetate 161.27
    limonene 132.21
    1,2-dimethoxyethane 381.65
    ethyl orthosilicate 116.9
    tributyl phosphate 125.69
    diacetone alcohol 256.04
    N,N-dimethylaniline 137.13
    acrylonitrile 362.19
    aniline 326.86
    1,3-propanediol 243.33
    bromobenzene 478.2
    dibromomethane 517.0
    1,1,2,2-tetrachloroethane 637.62
    2-methyl-cyclohexyl acetate 199.75
    tetrabutyl urea 144.38
    diisobutyl methanol 89.42
    2-phenylethanol 246.6
    styrene 107.33
    dioctyl adipate 170.47
    dimethyl sulfate 305.3
    ethyl butyrate 214.16
    methyl lactate 212.11
    butyl lactate 185.24
    diethyl carbonate 154.46
    propanediol butyl ether 247.85
    triethyl orthoformate 177.93
    p-tert-butyltoluene 96.28
    methyl 4-tert-butylbenzoate 237.26
    morpholine 615.04
    tert-butylamine 96.42
    n-dodecanol 73.81
    dimethoxymethane 434.12
    ethylene carbonate 457.65
    cyrene 251.36
    2-ethoxyethyl acetate 392.58
    2-ethylhexyl acetate 252.16
    1,2,4-trichlorobenzene 448.33
    4-methylpyridine 532.44
    dibutyl ether 143.38
    2,6-dimethyl-4-heptanol 89.42
    DEF 322.12
    dimethyl isosorbide 421.55
    tetrachloroethylene 448.72
    eugenol 234.08
    triacetin 308.56
    span 80 228.59
    1,4-butanediol 116.51
    1,1-dichloroethane 483.48
    2-methyl-1-pentanol 105.41
    methyl formate 371.75
    2-methyl-1-butanol 146.7
    n-decane 21.49
    butyronitrile 277.93
    3,7-dimethyl-1-octanol 128.64
    1-chlorooctane 102.24
    1-chlorotetradecane 46.02
    n-nonane 19.18
    undecane 17.08
    tert-butylcyclohexane 18.63
    cyclooctane 17.68
    cyclopentanol 274.31
    tetrahydropyran 504.69
    tert-amyl methyl ether 149.24
    2,5,8-trioxanonane 402.98
    1-hexene 36.47
    2-isopropoxyethanol 206.36
    2,2,2-trifluoroethanol 248.61
    methyl butyrate 221.61

    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