Cheirolin - ≥97% , CAS No.505-34-0

CAS: 505-34-0 Cat. No.: C274743 분자식: C₅H₉NO₂S₂ 분자량: 179.26

등급 & 순도 ≥97%

Synonyms

3-(Methylsulphonyl)propylisothiocyanate | HY-117107 | 3-Methylsulfonylpropyl-isothiocyanat | DTXSID00198517 | CHEIROLIN [MI] | 1-Isothiocyanato-3-(methylsulfonyl)propane | 1-Isothiocyanato-3-(methylsulfonyl)-propane | ISOTHIOCYANIC ACID, 3-(METHYLSULFONYL

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

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

사양

동의어

3-(Methylsulphonyl)propylisothiocyanate | HY-117107 | 3-Methylsulfonylpropyl-isothiocyanat | DTXSID00198517 | CHEIROLIN [MI] | 1-Isothiocyanato-3-(methylsulfonyl)propane | 1-Isothiocyanato-3-(methylsulfonyl)-propane | ISOTHIOCYANIC ACID, 3-(METHYLSULFONYL

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

Potent Nrf2 inducer. Sulfonyl analogue. Increases heme oxygenase 1 and γ-glutamylcysteine synthetase mRNA and protein levels with similar potency to Iberverin Iberin .

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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참고

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.

순수함

≥97%

이름과 식별자

Pubchem Sid

504751955

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751955

정식 스마일

CS(=O)(=O)CCCN=C=S

IUPAC Name

1-isothiocyanato-3-methylsulfonylpropane

InChIKey

ZSJGCHNCYSHQEU-UHFFFAOYSA-N

INCHI

1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3

이성체 SMILES

CS(=O)(=O)CCCN=C=S

분자량

179.26

Reaxy-Rn

1768925

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1768925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 분류 Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 분류: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfone - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
• 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

화학 및 물리적 특성

• 용해성: Soluble in ethanol
• 발화점(°C): 183.8ºC
• 끓는점(°C): 380.3ºC at 760mmHg
• 분자량: 179.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 179.007 Da
• Monoisotopic Mass: 179.007 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 221.000
• 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