Alyssin - ≥97% , CAS No.646-23-1

CAS: 646-23-1 Cat. No.: A274663 Molecular Weight: 191.32

GRADE & PURITY ≥97%

Synonyms

HY-116920 | 5-methylsulfinylpentyl isothiocyanate | NSC782920 | NSC-782920 | BDBM50508431 | HY-W007752 | 1-Isothiocyanato-5-(methylsulfinyl)pentane | 2,2'-(Succinylbis(oxy))bis(N,N,N-trimethylethanaminium) iodide | AKOS006271623 | (R)-1-Isothiocyanato-5-(

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

HY-116920 | 5-methylsulfinylpentyl isothiocyanate | NSC782920 | NSC-782920 | BDBM50508431 | HY-W007752 | 1-Isothiocyanato-5-(methylsulfinyl)pentane | 2, 2'-(Succinylbis(oxy))bis(N, N, N-trimethylethanaminium) iodide | AKOS006271623 | (R)-1-Isothiocyanato-5-(

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

CYP1A1 and CYP1A2 inhibitor. Antiproliferative agent. Induces apoptosis and ROS. Sulforaphane analog. Shows chemopreventive effects.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

ACTIVATOR

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

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)CCCCCN=C=S
• IUPAC Name: 1-isothiocyanato-5-methylsulfinylpentane
• InChIKey: IUUQPVQTAUKPPB-UHFFFAOYSA-N
• INCHI: 1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3
• Isomeric SMILES: CS(=O)CCCCCN=C=S
• Molecular Weight: 191.32
• Reaxy-Rn: 1723854
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723854&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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, DMSO and ethanol
• Molecular Weight: 191.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 191.044 Da
• Monoisotopic Mass: 191.044 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 164.000
• 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