3-(Methylthio)propyl isothiocyanate

  • Identifiers

    CAS number
    505-79-3

    Molecular formula
    C5H9NS2

    SMILES
    CSCCCN=C=S

    Retention indicies (RI)

    • DB5: 1317.0
    • Carbowax: 1970.0

  • Odor profile

    pungent 78.33%
    radish 70.57%
    sulfurous 64.47%
    garlic 57.69%
    onion 56.44%
    cabbage 55.48%
    vegetable 50.89%
    alliaceous 44.35%
    sweet 38.84%
    cooked 38.83%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6 Well soluble in DEP, BB, MMB

    Molecular weight
    147.3 g/mol

    Boiling points

    • 254.00 °C. @ 760.00 mm Hg

    Solubilities

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-(Methylthio)propyl isothiocyanate
    • 505-79-3
    • Iberverin
    • 3-Methylthiopropyl isothiocyanate
    • 1-Isothiocyanato-3-(methylthio)propane
    • Ibervirin
    • PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-
    • Isothiocyanic acid, 3-(methylthio)propyl ester
    • 3-Methylmercaptopropyl isothiocyanate
    • FEMA No. 3312
    • 3-(methylthio)propylisothiocyanate
    • radish isothiocyanate
    • EINECS 208-020-3
    • YTT13BN94Z
    • 1-isothiocyanato-3-methylsulfanylpropane
    • DTXSID3047132
    • MFCD00209521
    • 1-Isothiocyanato-3-(methylsulfanyl)propane
    • CHEMBL3186484
    • DTXCID1027132
    • (3-isothiocyanatopropyl)(methyl)sulfane
    • 3-METHYLSULFANYLPROPYLISOTHIOCYANATE
    • 3-METHYLTHIOPROPYL ISOTHIOCYANATE [FHFI]
    • 1-ISOTHIOCYANATO-3-(METHYLSULFENYL)-PROPANE
    • UNII-YTT13BN94Z
    • Isothiocyanic Acid 3-(Methylthio)propyl Ester
    • 3-Methylthiopropyl
    • SCHEMBL668271
    • FEMA 3312
    • Tox21_302609
    • BDBM50104731
    • AKOS000120740
    • 1-Isothiocyanato-3-(methylthio)-Propane
    • NCGC00256650-01
    • BP-12929
    • CAS-505-79-3
    • HY-121204
    • CS-0081225
    • M2027
    • NS00022253
    • 1-Isothiocyanato-3-(methylsulfanyl)propane #
    • EN300-21339
    • D91571
    • 3-(Methylthio)propyl isothiocyanate, >=98%, FG
    • Q27294710
    • Z104495408
    • 208-020-3
1 4

Botanical

Name CAS Botanical Proportion
Horseradish Armoracia lapathifolia Gilib., fam. Brassicaceae (Cruciferae) 0.01%
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 2.6%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.23%