Iberin - ≥98% , CAS No.505-44-2

CAS: 505-44-2 Cat. No.: I303824 Molecular Weight: 163.26 EC Number: 852-635-5

GRADE & PURITY ≥98%

Synonyms

1-Isothiocyanato-3-(methylsulfinyl)propane # | 1-isothiocyanato-3-methylsulfinylpropane | CHEBI:89494 | NSC 321801 | 1-isothiocyanato-3-(methylsulphinyl)propane | METHYLSULFINYLPROPYLISOTHIOCYANATE | AKOS006275314 | EN300-4274963 | UNII-RZ680L4LP3 | 1-Iso

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Isothiocyanato-3-(methylsulfinyl)propane # | 1-isothiocyanato-3-methylsulfinylpropane | CHEBI:89494 | NSC 321801 | 1-isothiocyanato-3-(methylsulphinyl)propane | METHYLSULFINYLPROPYLISOTHIOCYANATE | AKOS006275314 | EN300-4274963 | UNII-RZ680L4LP3 | 1-Iso

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

A natural isothiocyanate. Induces expression of phase II detoxification enzymes, including quinone reductase and glutathione S-transferase. Inhibits expression of Cdk2, Cdk4, and Cdk6 proteins in vivo, inducing cell-cycle arrest and apoptosis.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)CCCN=C=S
• IUPAC Name: 1-isothiocyanato-3-methylsulfinylpropane
• InChIKey: LELAOEBVZLPXAZ-UHFFFAOYSA-N
• INCHI: 1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
• Isomeric SMILES: CS(=O)CCCN=C=S
• Molecular Weight: 163.26
• Reaxy-Rn: 1722951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722951&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfoxides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfoxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfoxides
• Alternative Parents: Isothiocyanates Sulfinyl compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfoxide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 163.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 163.013 Da
• Monoisotopic Mass: 163.013 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qilei Wang, Zhenzhen Feng, Chan Shi, Xingang Lyu, DaiDi Fan.  (2024)  Sulforaphane nanoparticles coated with zein-propylene glycol alginate attenuate N-diethylnitrosamine-induced liver injury in mice.  JOURNAL OF FOOD SCIENCE,  89  (10): (6707-6719).  [PMID:39218937] [10.1111/1750-3841.17156]