2-(Methylthio)-beta-naphthothiazole - ≥98%(GC) , CAS No.51769-43-8

CAS: 51769-43-8 Cat. No.: M136355 Peso molecular: 231.33 Beilstein Registry Number: 27(3/4)2029

GRADE & PURITY ≥98%(GC)

Synonyms

M1827 | Naphtho(1,2-d)thiazole, 2-(methylthio)- | MFCD00600616 | FT-0640023 | 2-(Methylthio)naphtho[1,2-d]thiazole | A828763 | 2-methylsulfanylbenzo[e][1,3]benzothiazole | 2-Methylmercaptonaphtho(1,2-d)thiazole | 2-(Methylthio)-b-naphthylthiazole | naphth

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

M1827 | Naphtho(1, 2-d)thiazole, 2-(methylthio)- | MFCD00600616 | FT-0640023 | 2-(Methylthio)naphtho[1, 2-d]thiazole | A828763 | 2-methylsulfanylbenzo[e][1, 3]benzothiazole | 2-Methylmercaptonaphtho(1, 2-d)thiazole | 2-(Methylthio)-b-naphthylthiazole | naphth

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504756551
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756551
• Sonrisas canónicas: CSC1=NC2=C(S1)C=CC3=CC=CC=C32
• IUPAC Name: 2-methylsulfanylbenzo[e][1,3]benzothiazole
• InChIKey: NCJSBVUUUHBCQS-UHFFFAOYSA-N
• INCHI: 1S/C12H9NS2/c1-14-12-13-11-9-5-3-2-4-8(9)6-7-10(11)15-12/h2-7H,1H3
• Isómeros SMILES: CSC1=NC2=C(S1)C=CC3=CC=CC=C32
• Peso molecular: 231.33
• Beilstein: 27(3/4)2029
• Reaxy-Rn: 171472
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=171472&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiazoles
• Alternative Parents: Naphthalenes Benzothiazoles Alkylarylthioethers Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiazole - Naphthalene - 1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Thioether - Sulfenyl compound - Azacycle - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

• Solubilidad: Soluble in Ethanol,Toluene
• Sensibilidad: Air sensitive
• Punto de ebullición (°C): 248 °C/20 mmHg
• Punto de fusión (°C): 64 °C
• Peso molecular: 231.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 231.018 Da
• Monoisotopic Mass: 231.018 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 234.000
• 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