2-(Phenylthio)benzothiazole , CAS No.4276-60-2

CAS: 4276-60-2 Cat. No.: P1247344 Fórmula: C₁₃H₉NS₂ Peso molecular: 243.4 Número EC: 636-977-0

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)SC2=NC3=CC=CC=C3S2
• IUPAC Name: 2-phenylsulfanyl-1,3-benzothiazole
• InChIKey: CASOXVQOUDGNOW-UHFFFAOYSA-N
• INCHI: 1S/C13H9NS2/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-9H
• Peso molecular: 243.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Benzothiazoles Thiophenol ethers Benzene and substituted derivatives Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - 1,3-benzothiazole - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 243.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.018 Da
• Monoisotopic Mass: 243.018 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 228.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4276-60-2, the molecular formula is C13H9NS2, and the molecular weight is 243.4 g/mol. InChIKey CASOXVQOUDGNOW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.