Diphenyl sulfide - ≥98% , CAS No.139-66-2

CAS: 139-66-2 Cat. No.: D107044 Formula: C₁₂H₁₀S Molecular Weight: 186.27 Beilstein Registry Number: 1907932 EC Number: 205-371-4

GRADE & PURITY ≥98%

Synonyms

AKOS000119955 | B5P3Y93MNR | Diphenyl sulfide | MFCD00003064 | UNII-B5P3Y93MNR | DTXCID6024383 | InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10 | Sulfide, diphenyl | Diphenylthiamethane | phenylsulfanylbenzene | Diphenylsulfide | Tox21_302182 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000119955 | B5P3Y93MNR | Diphenyl sulfide | MFCD00003064 | UNII-B5P3Y93MNR | DTXCID6024383 | InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10 | Sulfide, diphenyl | Diphenylthiamethane | phenylsulfanylbenzene | Diphenylsulfide | Tox21_302182 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504751730

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751730

Canonical Smiles

C1=CC=C(C=C1)SC2=CC=CC=C2

IUPAC Name

phenylsulfanylbenzene

InChIKey

LTYMSROWYAPPGB-UHFFFAOYSA-N

INCHI

1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

Isomeric SMILES

C1=CC=C(C=C1)SC2=CC=CC=C2

WGK Germany

3

RTECS

SX2275000

UN Number

2810

Molecular Weight

186.27

Beilstein

1907932

Reaxy-Rn

1907932

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907932&ln=

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: Diarylthioethers
• Alternative Parents: Polyphenyl thioethers Thiophenol ethers Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Polyphenyl thioether - Thiophenol ether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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: aryl sulfide

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: Soluble in ether, benzene, carbon disulphide.
• x_refractive_index: 1.633
• x_flash_point_drop_fahrenheit: 258.8℉
• x_flash_point_drop_centigrade: 126°C
• x_boil_point_char: 296°C
• x_melt_point_char: -40°C
• Molecular Weight: 186.270 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 186.05 Da
• Monoisotopic Mass: 186.05 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 116.000
• 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