Phenol， 4-(propylthio)- - ≥95% , CAS No.18979-80-1

CAS: 18979-80-1 Cat. No.: P769477 Molecular Weight: 168.256

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCSC1=CC=C(C=C1)O
• InChIKey: SPWHEQZSUUTOHK-UHFFFAOYSA-N
• INCHI: 1S/C9H12OS/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3
• Isomeric SMILES: CCCSC1=CC=C(C=C1)O
• Molecular Weight: 168.256

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 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Sulfenyl compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Phenol - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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

Chemical and Physical Properties

• Boil Point(°C): 289.6±23.0°C(Predicted)
• Melt Point(°C): 37 °C
• Molecular Weight: 168.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 168.061 Da
• Monoisotopic Mass: 168.061 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 97.700
• 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