1-Isothiocyanato-8-(methylsulfinyl)-octane - ≥98% , CAS No.75272-81-0

CAS: 75272-81-0 Cat. No.: I275843 Peso molecular: 233.4

GRADE & PURITY ≥98%

Synonyms

HY-115770 | SCHEMBL2485837 | 1-isothiocyanato-8-methanesulfinyloctane | Q27163088 | 1-isothiocyanato-8-methylsulfinyloctane | 8-MeSO-octyl-NCS | CHEBI:91152 | (R)-8-Methylsulfinyloctyl isothiocyanate | 8-(Methylsulfinyl)octyl isothiocyanate | DTXSID404308

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

HY-115770 | SCHEMBL2485837 | 1-isothiocyanato-8-methanesulfinyloctane | Q27163088 | 1-isothiocyanato-8-methylsulfinyloctane | 8-MeSO-octyl-NCS | CHEBI:91152 | (R)-8-Methylsulfinyloctyl isothiocyanate | 8-(Methylsulfinyl)octyl isothiocyanate | DTXSID404308

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potent quinone reductase inducer (IC 50 = 0.5 μM). Antioxidant, antimicrobial and anticancer agent. Active in vitro .

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

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.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)CCCCCCCCN=C=S
• IUPAC Name: 1-isothiocyanato-8-methylsulfinyloctane
• InChIKey: BCRXKWOQVFKZAG-UHFFFAOYSA-N
• INCHI: 1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
• Isómeros SMILES: CS(=O)CCCCCCCCN=C=S
• Peso molecular: 233.4
• Reaxy-Rn: 1708483
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1708483&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Sulfoxides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 233.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 233.091 Da
• Monoisotopic Mass: 233.091 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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