Erucin - ≥98% , CAS No.4430-36-8

CAS: 4430-36-8 Cat. No.: E274623 Molecular Weight: 161.28 EC Number: 630-604-5

GRADE & PURITY ≥98%

Synonyms

Erucin | CTE370DL3U | 4-(METHYLTHIO)BUTYL ISOTHIOCYANATE [FHFI] | AR1G3839 | AR-1G3839 | (4-isothiocyanatobutyl)(methyl)sulfane | 4-methylthiobutyl isothiocyanate | Butane, 1-isothiocyanato-4-(methylthio)- | AKOS006278172 | FEMA NO. 4414 | CCRIS9056 | CCR

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

Erucin | CTE370DL3U | 4-(METHYLTHIO)BUTYL ISOTHIOCYANATE [FHFI] | AR1G3839 | AR-1G3839 | (4-isothiocyanatobutyl)(methyl)sulfane | 4-methylthiobutyl isothiocyanate | Butane, 1-isothiocyanato-4-(methylthio)- | AKOS006278172 | FEMA NO. 4414 | CCRIS9056 | CCR

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Isothiocyanate. Induces apoptosis and shows anti-proliferative activity against some cancer cell types.

Source

Brassica sp.

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.

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: CSCCCCN=C=S
• IUPAC Name: 1-isothiocyanato-4-methylsulfanylbutane
• InChIKey: IHQDGXUYTSZGOG-UHFFFAOYSA-N
• INCHI: 1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
• Isomeric SMILES: CSCCCCN=C=S
• Molecular Weight: 161.28
• Reaxy-Rn: 1757894
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1757894&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkylthioethers Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
• 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(Human)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

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

lasR Transcriptional activator protein lasR (432 Activities)

Discover Target: lasR

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

Meloidogyne javanica (98 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

• Solubility: Soluble in DMSO to 75 mM and in ethanol to 75 mM
• Molecular Weight: 161.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 161.033 Da
• Monoisotopic Mass: 161.033 Da
• Topological Polar Surface Area: 69.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1