2-(2,4-Dinitrophénylthio)benzothiazole - ≥98%(N) , CAS No.17586-89-9

CAS: 17586-89-9 Cat. No.: D155413 Formule: C₁₃H₇N₃O₄S₂ Poids moléculaire: 333.34 Numéro CE: 678-399-1

QUALITÉ & PURETÉ ≥98%(N)

Synonyms

2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazole | 2-((2,4-Dinitrophenyl)thio)benzo[d]thiazole | J-011144 | 2-(2,4-dinitrophenylthio)benzo[d]thiazole | 2-(2,4-Dinitrophenylmercapto)benzothiazole | Z31204303 | FT-0715863 | AKOS000592864 | Benzothiazole, 2-(

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazole | 2-((2,4-Dinitrophenyl)thio)benzo[d]thiazole | J-011144 | 2-(2,4-dinitrophenylthio)benzo[d]thiazole | 2-(2,4-Dinitrophenylmercapto)benzothiazole | Z31204303 | FT-0715863 | AKOS000592864 | Benzothiazole, 2-(

Spécifications et pureté

≥98%(N)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(N)

Noms et identifiants

Sourires canoniques

C1=CC=C2C(=C1)N=C(S2)SC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazole

InChIKey

RCPUUVXIUIWMEE-UHFFFAOYSA-N

INCHI

1S/C13H7N3O4S2/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H

Isomères SMILES

C1=CC=C2C(=C1)N=C(S2)SC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Poids moléculaire

333.34

Reaxy-Rn

331508

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=331508&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Nitrobenzenes Benzothiazoles Thiophenol ethers Nitroaromatic compounds Thiazoles Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - 1,3-benzothiazole - Nitrobenzene - Nitroaromatic compound - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 160 °C
• Poids moléculaire: 333.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 332.988 Da
• Monoisotopic Mass: 332.988 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 442.000
• 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