1-Tridecanethiol , CAS No.19484-26-5

CAS: 19484-26-5 Cat. No.: T1343426 分子式: C₁₃H₂₈S 分子量: 216.43 EC番号: 243-104-3

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CCCCCCCCCCCCCS
• IUPAC Name: tridecane-1-thiol
• InChIKey: IPBROXKVGHZHJV-UHFFFAOYSA-N
• INCHI: 1S/C13H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
• 分子量: 216.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 分類 Thiols
      • Subclass Alkylthiols

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 分類: Thiols
• Subclass: Alkylthiols
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkylthiols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
• 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

化学的性質と物理的性質

• 分子量: 216.430 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 11
• Exact Mass: 216.191 Da
• Monoisotopic Mass: 216.191 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 91.200
• 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