4-tert-Butyldiphenyl Sulfide - ≥98%(GC) , CAS No.85609-03-6

CAS: 85609-03-6 Cat. No.: T161887 Molecular Weight: 242.38 EC Number: 679-554-6 PubChem CID: 11413822

GRADE & PURITY ≥98%(GC)

Synonyms

(4-(tert-butyl)phenyl)(phenyl)sulfane | KGRAEJDVHXHGSQ-UHFFFAOYSA-N | D89019 | 4-tert-butylphenyl phenyl sulfide | DTXSID20465132 | MFCD06200845 | AC-24521 | (p-t-Butylphenylthio)benzene | FT-0619479 | AKOS015898663 | 4-tert-Butyldiphenyl sulfide | AS-631

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4-(tert-butyl)phenyl)(phenyl)sulfane | KGRAEJDVHXHGSQ-UHFFFAOYSA-N | D89019 | 4-tert-butylphenyl phenyl sulfide | DTXSID20465132 | MFCD06200845 | AC-24521 | (p-t-Butylphenylthio)benzene | FT-0619479 | AKOS015898663 | 4-tert-Butyldiphenyl sulfide | AS-631

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC=C2
• IUPAC Name: 1-tert-butyl-4-phenylsulfanylbenzene
• InChIKey: KGRAEJDVHXHGSQ-UHFFFAOYSA-N
• INCHI: 1S/C16H18S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC=C2
• PubChem CID: 11413822
• Molecular Weight: 242.38
• Reaxy-Rn: 5519606

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: Phenylpropanes Thiophenol ethers Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Phenylpropane - 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: 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

• Refractive Index: 1.59
• Boil Point(°C): 140°C/1.3mmHg(lit.)
• Molecular Weight: 242.400 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 242.113 Da
• Monoisotopic Mass: 242.113 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 214.000
• 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