2-(octylthio)ethanol - ≥95% , CAS No.3547-33-9

CAS: 3547-33-9 Cat. No.: E693680 Molecular Weight: 190.35 EC Number: 222-598-4 PubChem CID: 19079

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: CCCCCCCCSCCO
• IUPAC Name: 2-octylsulfanylethanol
• InChIKey: KXPXKNBDCUOENF-UHFFFAOYSA-N
• INCHI: 1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3
• Isomeric SMILES: CCCCCCCCSCCO
• PubChem CID: 19079
• Molecular Weight: 190.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Dialkylthioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Dialkylthioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkylthioethers
• Alternative Parents: Sulfenyl compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkylthioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
• External Descriptors: Pesticides

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

• Molecular Weight: 190.350 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 190.139 Da
• Monoisotopic Mass: 190.139 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 76.200
• 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