3-Methylthiopropyl isothiocyanate
Basic information
- CAS
505-79-3- Standard SMILES
CSCCCN=C=S- InChIKey
LDKSCZJUIURGMW-UHFFFAOYSA-N- Molecular formula
- C5H9NS2
- Average molar mass
- 147.3 g/mol
- Monoisotopic mass
- 147.01764164
Overview
has Nrf2-inducing activity; structure in first source
Names & identifiers
- Preferred name
- 3-Methylthiopropyl isothiocyanate
- IUPAC
- 1-isothiocyanato-3-methylsulfanylpropane
- English name
- 3-(Methylthio)propyl isothiocyanate
- Molecular formula
- C5H9NS2
- Molecular weight
- 147.26
Names & synonyms
Iberverin505-79-33-(Methylthio)propyl isothiocyanate3-Methylthiopropyl isothiocyanateFEMA No. 33123-Methylmercaptopropyl isothiocyanatePROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-Isothiocyanic acid, 3-(methylthio)propyl esterYTT13BN94ZDTXSID3047132DTXCID1027132RefChem:789637
Show more names
FEMA 3312IBERVERIN(RG)Iberverin, 10 mM in DMSOMETHYLTHIOPROPYLISOTHIOCYANATE3-(Methylthio)propylIsothiocyanate>1-isothiocyanato-3-(methylthio)-propan3-(METHYLMERCAPTO)PROPYL ISOTHIOCYANATE
208-020-33-(methylthio)propylisothiocyanate1-Isothiocyanato-3-(methylthio)propaneIbervirinradish isothiocyanate1-Isothiocyanato-3-(methylsulfanyl)propane(3-isothiocyanatopropyl)(methyl)sulfaneUNII-YTT13BN94Z
Database identifiers
- CAS
505-79-3- PubChem CID
- 62351
- DTXSID
DTXSID3047132- ChEMBL
CHEMBL3186484- UNII
- YTT13BN94Z
- EC Number
- 208-020-3
- Nikkaji
- J182.259D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 69.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 86.4
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.099-1.105
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
Soluble (in ethanol)
Boiling Point
254.00 °C. @ 760.00 mm Hg
254 °C
Refractive Index1.560-1.566
Physical DescriptionColourless to yellow liquid; Raddish-like, irritating aroma
Physicochemical properties
- Boiling point
- 254 °C · 254 °C(lit.)
- Density
- 1.102 g/mL · 1.102 g/mL at 25 °C(lit.)
- FEMA
- 3312 · 3312 | 3-METHYLTHIOPROPYL ISOTHIOCYANATE
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (92.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1449 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Propane, 1-isothiocyanato-3-(methylthio)-
Propane, 1-isothiocyanato-3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (92.7%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29309090
- risk_code
- 23/24/25-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropane, 1-isothiocyanato-3-(methylthio)-: ACTIVE
Applications
Description3-Methylthiopropyl isothiocyanate has a characteristic radish odor. May be prepared from 3-methylthiopropylamine and CSCl2.
OccurrenceReported found in the hydrolysates of crucifer seeds and Lesquerella seed meal, in Iberis sempervirens seeds, in cabbage, kohlrabi, horseradish, Japanese horseradish, cauliflower and radish
UsesIberverin is an inducer of phase II detoxification enzymes.
Preparation methods
PreparationFrom 3-methylthiopropylamine and CSCl2.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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