(S)-Sulforaphane - ≥98% , CAS No.155320-20-0

CAS: 155320-20-0 Cat. No.: S274989 Formula: C₆H₁₁NOS₂ Molecular Weight: 177.29

GRADE & PURITY ≥98%

Synonyms

7J94TPZ10L | CHEBI:47809 | Sulforaphane, (S)- | Q27120805 | Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (S)- | 1-isothiocyanato-4-[(S)-methylsulfinyl]butane | J-009186 | D-sulforaphane | (S)-sulforaphane | UNII-7J94TPZ10L | 4-isothiocyanatobutyl methyl

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

7J94TPZ10L | CHEBI:47809 | Sulforaphane, (S)- | Q27120805 | Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (S)- | 1-isothiocyanato-4-[(S)-methylsulfinyl]butane | J-009186 | D-sulforaphane | (S)-sulforaphane | UNII-7J94TPZ10L | 4-isothiocyanatobutyl methyl

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Non-competitive antagonist of the aryl hydrocarbon receptor. Natural isothiocyanate. Antitumor agent. Active in vivo and in vitro .

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: CS(=O)CCCCN=C=S
• IUPAC Name: 1-isothiocyanato-4-[(S)-methylsulfinyl]butane
• InChIKey: SUVMJBTUFCVSAD-JTQLQIEISA-N
• INCHI: 1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1
• Isomeric SMILES: C[S@](=O)CCCCN=C=S
• Molecular Weight: 177.29
• Reaxy-Rn: 1723237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723237&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: sulforaphane

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)

Cryz Quinone oxidoreductase (288 Activities)

Discover Target: Cryz

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

Trypanosoma cruzi (99888 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 water, in ethanol and in DMSO
• Molecular Weight: 177.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 177.028 Da
• Monoisotopic Mass: 177.028 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 152.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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