5-(Methylthio)pentyl isothiocyanate

  • Identifiers

    CAS number
    4430-42-6

    Molecular formula
    C7H13NS2

    SMILES
    CSCCCCCN=C=S

    Retention indicies (RI)

    • DB5: 1554.0
    • Carbowax: 2242.0

  • Odor profile

    pungent 71.9%
    radish 63.54%
    cabbage 51.05%
    sweet 46.46%
    vegetable 45.67%
    sulfurous 45.13%
    fatty 43.06%
    onion 38.35%
    garlic 36.89%
    metallic 35.45%

    Scent© AI

  • Properties

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

    Molecular weight
    175.3 g/mol

    Solubilities

    • Very slightly soluble in water; freely soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • Berteroin
    • 4430-42-6
    • 5-Methylthiopentyl isothiocyanate
    • 1-isothiocyanato-5-methylsulfanylpentane
    • Pentane, 1-isothiocyanato-5-(methylthio)-
    • (5-Isothiocyanatopentyl)(methyl)sulfane
    • 5-(Methylthio)pentyl isothiocyanate
    • UNII-0L0K74BW6T
    • 0L0K74BW6T
    • 1-isothiocyanato-5-(methylsulfanyl)pentane
    • CHEMBL3593947
    • FEMA NO. 4416
    • Isothiocyanic acid, 5-(methylthio)pentyl ester
    • DTXSID00196119
    • 5-(Methylthio)pentyl isothiocyante
    • 1-Isothiocyanato-5-(methylthio)-Pentane
    • 1-ISOTHIOCYANATO-5-(METHYLTHIO)PENTANE
    • 5-(METHYLTHIO)PENTYL ISOTHIOCYANTE [FHFI]
    • 5-methyl thiopentyl isothiocyanate
    • SCHEMBL1020887
    • DTXCID60118610
    • CHEBI:173803
    • BDBM50104729
    • AKOS006274698
    • 1-isothiocyanato-5-methylsulanylpentane
    • 1-Isothiocyanato-5-(methylsulphanyl)pentane
    • DB-219578
    • HY-121076
    • CS-0079418
    • NS00121839
    • Q27236919
1 4

Botanical

Name CAS Botanical Proportion
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.3%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.17%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 9.3%