Methyl phenyl sulfide - ≥99% , CAS No.100-68-5

CAS: 100-68-5 Cat. No.: T107511 Molecular Weight: 124.2 Beilstein Registry Number: 1904179 EC Number: 202-878-2 PubChem CID: 7520

GRADE & PURITY ≥99%

Synonyms

MPS | Anisole, thio- | METHYLPHENYLSULFIDE | FT-0631526 | Methyl phenyl sulfide, >=99% | Sulfide, methyl phenyl | methyl(phenyl)sulfide | Sulfide, methyl phenyl (6CI,8CI) | MFCD00008559 | FEMA 3873 | Phenyl methyl sulfide | (Methylsulfanyl)benzene # | AKO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MPS | Anisole, thio- | METHYLPHENYLSULFIDE | FT-0631526 | Methyl phenyl sulfide, >=99% | Sulfide, methyl phenyl | methyl(phenyl)sulfide | Sulfide, methyl phenyl (6CI, 8CI) | MFCD00008559 | FEMA 3873 | Phenyl methyl sulfide | (Methylsulfanyl)benzene # | AKO

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751379
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751379
• Canonical Smiles: CSC1=CC=CC=C1
• IUPAC Name: methylsulfanylbenzene
• InChIKey: HNKJADCVZUBCPG-UHFFFAOYSA-N
• INCHI: 1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
• Isomeric SMILES: CSC1=CC=CC=C1
• WGK Germany: 3
• RTECS: DA6200000
• PubChem CID: 7520
• UN Number: 3334
• Molecular Weight: 124.2
• Beilstein: 1904179
• Reaxy-Rn: 1904179

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with most common organic solvents. Immiscible with water.
• Refractive Index: 1.586-1.588
• Flash Point(°F): 163.4 °F
• Flash Point(°C): 73°C
• Boil Point(°C): 188°C
• Melt Point(°C): -15°C
• Molecular Weight: 124.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 124.035 Da
• Monoisotopic Mass: 124.035 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.400
• 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

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