(1S,2R)-2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol

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  • Identifiers

    CAS number
    54767-75-8

    Molecular formula
    C20H35NOS

    SMILES
    CCCCCCCCN[C@H](C)[C@H](C1=CC=C(C=C1)SC(C)C)O

  • Odor profile

    Fragrance
    Meaty 49.37%
    Savory 43.18%
    Roasted 39.06%
    Grapefruit 33.37%
    Citrus 28.35%
    Mint 27.55%
    Cooked 26.72%
    Burnt 26.37%
    Sulfurous 25.86%
    Fishy 25.77%

     

    Flavor
    Mild 29.35%
    Sulfurous 25.42%
    Bland 24.22%
    Odorless 22.36%
    Skunky 20.67%
    Yeasty 20.62%
    Glue 20.3%
    Bloody 20.26%
    Herbal 20.23%
    Delicate 20.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    7.28 (neutral)

    Molecular weight
    337.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    486°C

    Flash point

    • 189.06 ˚C est.

  • Synonyms

    • suloctidil
    • 54767-75-8
    • MLS000028666
    • (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
    • (1S,2R)-2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol
    • SMR000058933
    • Suloctdil
    • DTXSID4045638
    • DTXCID101476170
    • CAS-54767-75-8
    • GNF-Pf-1859
    • NCGC00018301-02
    • Opera_ID_1631
    • Prestwick3_000421
    • Suloctidil (USAN/INN)
    • BSPBio_000402
    • MLS001148124
    • MLS002222281
    • MLS002695978
    • BPBio1_000444
    • CHEMBL588119
    • cid_657255
    • REGID_for_CID_657255
    • SCHEMBL13613541
    • BDBM67714
    • CHEBI:92751
    • HMS2096E04
    • HMS2230I12
    • HMS3713E04
    • HY-B1237
    • Tox21_110858
    • s5271
    • AKOS024374991
    • Tox21_110858_1
    • CCG-220421
    • CS-4883
    • NCGC00018301-04
    • NCGC00018301-05
    • NCGC00022213-03
    • TS-07645
    • AB00383060
    • D05967
    • SR-01000000281
    • Suloctidil, analytical standard, for drug analysis
    • SR-01000000281-3
    • BRD-K42635745-001-02-4
    • BRD-K42635745-001-22-2
    • Q27164514
    • (1S,2R)-1-[4-(isopropylthio)phenyl]-2-(octylamino)propan-1-ol

  • Applications

    For the chemical (1S,2R)-2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol (CAS 54767-75-8), its primary applications are as a chiral building block and intermediate in pharmaceutical and agrochemical synthesis; it is commonly evaluated as a precursor for ligands or catalysts in asymmetric synthesis; its amino and alcohol functionalities enable derivatization for use in specialty organic synthesis associated with polymers, plastics, and coatings; and it is often employed as a research reference chemical or starting material in materials science and related development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 610.67
    methanol 484.17
    isopropanol 391.7
    water 0.15
    ethyl acetate 853.24
    n-propanol 533.49
    acetone 1472.96
    n-butanol 466.61
    acetonitrile 145.08
    DMF 1300.01
    toluene 188.99
    isobutanol 406.75
    1,4-dioxane 839.78
    methyl acetate 551.45
    THF 1597.08
    2-butanone 828.41
    n-pentanol 329.36
    sec-butanol 335.96
    n-hexane 11.58
    ethylene glycol 36.64
    NMP 1186.19
    cyclohexane 47.11
    DMSO 1375.51
    n-butyl acetate 791.51
    n-octanol 192.67
    chloroform 942.75
    n-propyl acetate 696.33
    acetic acid 622.34
    dichloromethane 802.55
    cyclohexanone 1608.4
    propylene glycol 110.19
    isopropyl acetate 722.65
    DMAc 1323.38
    2-ethoxyethanol 685.6
    isopentanol 449.02
    n-heptane 15.85
    ethyl formate 416.88
    1,2-dichloroethane 739.98
    n-hexanol 337.57
    2-methoxyethanol 951.97
    isobutyl acetate 480.17
    tetrachloromethane 146.73
    n-pentyl acetate 645.7
    transcutol 2155.0
    n-heptanol 241.08
    ethylbenzene 84.49
    MIBK 570.86
    2-propoxyethanol 751.44
    tert-butanol 499.03
    MTBE 660.42
    2-butoxyethanol 579.44
    propionic acid 387.85
    o-xylene 136.99
    formic acid 114.55
    diethyl ether 399.07
    m-xylene 154.25
    p-xylene 127.65
    chlorobenzene 326.34
    dimethyl carbonate 204.99
    n-octane 10.06
    formamide 197.86
    cyclopentanone 1675.15
    2-pentanone 903.27
    anisole 234.49
    cyclopentyl methyl ether 793.52
    gamma-butyrolactone 1432.28
    1-methoxy-2-propanol 741.34
    pyridine 544.03
    3-pentanone 547.13
    furfural 916.19
    n-dodecane 6.56
    diethylene glycol 373.01
    diisopropyl ether 142.54
    tert-amyl alcohol 438.29
    acetylacetone 1093.71
    n-hexadecane 8.04
    acetophenone 340.24
    methyl propionate 570.53
    isopentyl acetate 721.0
    trichloroethylene 1445.53
    n-nonanol 178.99
    cyclohexanol 533.82
    benzyl alcohol 249.18
    2-ethylhexanol 220.82
    isooctanol 223.91
    dipropyl ether 286.59
    1,2-dichlorobenzene 310.09
    ethyl lactate 239.35
    propylene carbonate 786.67
    n-methylformamide 471.85
    2-pentanol 278.25
    n-pentane 9.73
    1-propoxy-2-propanol 620.99
    1-methoxy-2-propyl acetate 727.46
    2-(2-methoxypropoxy) propanol 343.26
    mesitylene 92.96
    ε-caprolactone 1212.14
    p-cymene 85.22
    epichlorohydrin 1397.83
    1,1,1-trichloroethane 657.64
    2-aminoethanol 158.14
    morpholine-4-carbaldehyde 1202.62
    sulfolane 1783.39
    2,2,4-trimethylpentane 18.3
    2-methyltetrahydrofuran 1046.26
    n-hexyl acetate 587.25
    isooctane 11.92
    2-(2-butoxyethoxy)ethanol 613.73
    sec-butyl acetate 471.66
    tert-butyl acetate 788.53
    decalin 21.91
    glycerin 162.18
    diglyme 1277.06
    acrylic acid 246.12
    isopropyl myristate 162.89
    n-butyric acid 911.07
    acetyl acetate 479.85
    di(2-ethylhexyl) phthalate 148.22
    ethyl propionate 417.77
    nitromethane 1089.75
    1,2-diethoxyethane 774.65
    benzonitrile 275.29
    trioctyl phosphate 126.68
    1-bromopropane 259.06
    gamma-valerolactone 2167.27
    n-decanol 116.84
    triethyl phosphate 177.37
    4-methyl-2-pentanol 184.82
    propionitrile 178.79
    vinylene carbonate 552.7
    1,1,2-trichlorotrifluoroethane 987.81
    DMS 331.95
    cumene 69.04
    2-octanol 166.06
    2-hexanone 542.0
    octyl acetate 228.83
    limonene 150.77
    1,2-dimethoxyethane 1004.35
    ethyl orthosilicate 189.71
    tributyl phosphate 154.49
    diacetone alcohol 755.63
    N,N-dimethylaniline 163.45
    acrylonitrile 199.61
    aniline 284.68
    1,3-propanediol 408.15
    bromobenzene 316.28
    dibromomethane 474.35
    1,1,2,2-tetrachloroethane 1272.2
    2-methyl-cyclohexyl acetate 372.3
    tetrabutyl urea 210.01
    diisobutyl methanol 124.93
    2-phenylethanol 265.91
    styrene 97.78
    dioctyl adipate 243.76
    dimethyl sulfate 432.68
    ethyl butyrate 482.3
    methyl lactate 268.76
    butyl lactate 455.06
    diethyl carbonate 234.9
    propanediol butyl ether 449.21
    triethyl orthoformate 333.94
    p-tert-butyltoluene 86.68
    methyl 4-tert-butylbenzoate 361.23
    morpholine 1195.93
    tert-butylamine 194.18
    n-dodecanol 77.32
    dimethoxymethane 818.5
    ethylene carbonate 593.13
    cyrene 372.39
    2-ethoxyethyl acetate 824.08
    2-ethylhexyl acetate 533.55
    1,2,4-trichlorobenzene 393.61
    4-methylpyridine 573.56
    dibutyl ether 247.31
    2,6-dimethyl-4-heptanol 124.93
    DEF 877.64
    dimethyl isosorbide 646.42
    tetrachloroethylene 819.82
    eugenol 332.43
    triacetin 535.65
    span 80 320.3
    1,4-butanediol 161.3
    1,1-dichloroethane 617.56
    2-methyl-1-pentanol 317.6
    methyl formate 371.14
    2-methyl-1-butanol 412.49
    n-decane 15.01
    butyronitrile 291.04
    3,7-dimethyl-1-octanol 192.99
    1-chlorooctane 116.49
    1-chlorotetradecane 30.42
    n-nonane 13.41
    undecane 9.32
    tert-butylcyclohexane 21.06
    cyclooctane 13.96
    cyclopentanol 475.94
    tetrahydropyran 1021.55
    tert-amyl methyl ether 424.93
    2,5,8-trioxanonane 597.17
    1-hexene 73.92
    2-isopropoxyethanol 517.48
    2,2,2-trifluoroethanol 237.47
    methyl butyrate 659.41

    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