4-(metilsulfanil)tiofenol - ≥96% , CAS No.1122-97-0

CAS: 1122-97-0 Cat. No.: M101782 Peso molecular: 156.27 Beilstein Registry Number: 6(4)5840 Número EC: 626-618-6

GRADE & PURITY ≥96%

Synonyms

4-Methylthiothiophenol | 4-(Methylsulfanyl)benzenethiol # | BP-10916 | DTXSID4058865 | SCHEMBL487511 | 4-methylthio-thiophenol | FT-0615196 | M1823 | 4-(Methylsulfanyl)thiophenol, 96% | 4-methylsulfanylbenzenethiol | 4-methylsulfanyl-benzenethiol | DTXSID

Storage

Conservar a 2-8°C,cargado con argón

Shipped In

Hielo húmedo

Specifications

Sinónimos

4-Methylthiothiophenol | 4-(Methylsulfanyl)benzenethiol # | BP-10916 | DTXSID4058865 | SCHEMBL487511 | 4-methylthio-thiophenol | FT-0615196 | M1823 | 4-(Methylsulfanyl)thiophenol, 96% | 4-methylsulfanylbenzenethiol | 4-methylsulfanyl-benzenethiol | DTXSID

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, cargado con argón

Enviado en

Hielo húmedo

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CSC1=CC=C(C=C1)S
• IUPAC Name: 4-methylsulfanylbenzenethiol
• InChIKey: KYMOWQQIZINTJZ-UHFFFAOYSA-N
• INCHI: 1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
• Isómeros SMILES: CSC1=CC=C(C=C1)S
• WGK Alemania: 3
• Peso molecular: 156.27
• Beilstein: 6(4)5840
• Reaxy-Rn: 1931500
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1931500&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Sulfenyl compounds Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Thiophenol - Alkylarylthioether - Monocyclic benzene moiety - Sulfenyl compound - Arylthiol - Thioether - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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

• Sensibilidad: Air sensitive.
• Índice de refracción: 1.65
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 117°C/3mmHg
• Punto de fusión (°C): 19-23°C
• Peso molecular: 156.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 156.007 Da
• Monoisotopic Mass: 156.007 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 75.000
• 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

Referencias

1. Haozhi Lei, Haoze Wang, Xiqiu Wang, Zeyu Xiao, Tian Tian, Kai Cui.  (2024)  Surface-enhanced Raman scattering-based identification of breast cancer progression using extracellular vesicles-derived integrin α6β4.  TALANTA,      [PMID:38615459] [10.1016/j.talanta.2024.126092]