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Nitriles, nitro and azo compounds

Iberin

Also known as 1-Isothiocyanato-3-(methylsulfinyl)propane, 3-Methylsulfinylpropyl isothiocyanate, 1-isothiocyanato-3-methylsulfinylpropane

CAS 505-44-2Formula C5H9NOS2Molar mass 163.27 g/molEC 852-635-5
GHS signal word: Danger. Pictograms: Corrosive, Acute toxicity (severe), Harmful or irritant, Serious health hazard 3 suppliers listed
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Iberin chemical structure, C5H9NOS2, CAS 505-44-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
505-44-2
Formula
C5H9NOS2
Molar mass
163.27 g/mol
EC number
852-635-5
HS code
293090
Category
Nitriles, nitro and azo compounds

What is Iberin?

Plain description, key identifiers and synonyms

Iberin is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, an apoptosis inducer and a plant metabolite. It is a sulfoxide and an isothiocyanate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1-isothiocyanato-3-methylsulfinylpropane
CAS number
505-44-2
EC number
852-635-5
Molecular formula
C5H9NOS2
UNII
RZ680L4LP3
MDL number
MFCD01076593
InChIKey
LELAOEBVZLPXAZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
SMILES (canonical and isomeric)
CS(=O)CCCN=C=S

Synonyms

  • 1-Isothiocyanato-3-(methylsulfinyl)propane
  • 3-Methylsulfinylpropyl isothiocyanate
  • 1-isothiocyanato-3-methylsulfinylpropane
  • IMSP
  • 1-isothiocyanato-3-(methylsulphinyl)propane
  • Propane, 1-isothiocyanato-3-(methylsulfinyl)-
  • 3-Methylsulphinylpropylisothiocyanate
  • Methylsulfinylpropylisothiocyanate
  • 1-isothiocyanato-3-methanesulfinylpropane
  • 3-isothiocyanatopropyl methyl sulfoxide
  • Isothiocyanic acid, 3-(methylsulfinyl)propyl ester
  • 1-Isothiocyanato-3-(methylsulfinyl)propane #
  • Iberin?
  • 1-isothiocyanato-3-methylsulfinyl-propane
  • 3-Methylsulfinyl propyl isothiocyanate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
163.27 g/molcalc.
Exact mass
163.0126 Dacalc.
LogP (octanol/water)
0.86calc.
Topological polar surface area
29.43 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
4calc.
Heavy atoms
9calc.
Rings
0calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.8calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS05: Corrosive
Corrosive
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard
GHS09: Hazardous to the environment
Hazardous to the environment

Hazard statements

  • H301 + H311 + H331Toxic if swallowed. Toxic in contact with skin. Toxic if inhaled.
  • H301Toxic if swallowed.
  • H302Harmful if swallowed.
  • H311Toxic in contact with skin.
  • H312Harmful in contact with skin.
  • H315Causes skin irritation.
  • H318Causes serious eye damage.
  • H319Causes serious eye irritation.
  • H331Toxic if inhaled.
  • H332Harmful if inhaled.
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled.
  • H335May cause respiratory irritation.

2 more on the safety page.

Precautionary statements (32)
  • P233Keep container tightly closed.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P305 + P354 + P338If in eyes: Immediately rinse with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P316Get emergency medical help immediately.
  • P317Get medical help.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P342 + P316If experiencing respiratory symptoms: Get emergency medical help immediately.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P391Collect spillage.
  • P403Store in a well-ventilated place.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Iberin suppliers

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All 3 suppliers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

3 suppliers in 2 countries

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Iberin price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Roles

  • apoptosis inducer
  • eukaryotic metabolite
  • metabolite
  • plant metabolite
  • quorum sensing inhibitor

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Iberin is traded under.

HS 2930.90Indicative HS code

Organo-sulphur compounds, other

World exports in 2024
$5.83B
+0.1% vs 2023, imports $5.93B
2019 to 2024
Top exporters
  1. China40.7%
  2. United States10.9%
  3. Japan9.3%
Top importers
  1. United States13.3%
  2. Brazil12.6%
  3. China6.6%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Iberin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Iberin, based on the data on this page

What is Iberin?

Iberin is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa.

What is the CAS number of Iberin?

The CAS registry number of Iberin is 505-44-2.

What is the molecular formula and weight of Iberin?

The molecular formula of Iberin is C5H9NOS2 and its molar mass is 163.27 g/mol.

What is Iberin used for?

Known uses and roles of Iberin include building blocks in research and laboratory, apoptosis inducer, eukaryotic metabolite, metabolite, plant metabolite and 1 more.

Is Iberin hazardous?

Iberin carries the GHS signal word "Danger". Main hazards: toxic if swallowed. toxic in contact with skin. toxic if inhaled, toxic if swallowed, harmful if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Iberin?

Iberin is usually classified under HS code 293090 (Organo-sulphur compounds, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Iberin?

CompoundList lists 3 suppliers of Iberin in United States and China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Iberin?

Suppliers quote Iberin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Iberin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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