4-(Methylsulfanyl)thiophenol - ≥96% , CAS No.1122-97-0

CAS: 1122-97-0 Cat. No.: M101782 Molecular Weight: 156.27 Beilstein Registry Number: 6(4)5840 EC Number: 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

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

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

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CSC1=CC=C(C=C1)S
• WGK Germany: 3
• Molecular Weight: 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
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air sensitive.
• Refractive Index: 1.65
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 117°C/3mmHg
• Melt Point(°C): 19-23°C
• Molecular Weight: 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

References

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]