3-((Trifluoromethyl)thio)-1-propanol - ≥95% , CAS No.29271-43-0

CAS: 29271-43-0 Cat. No.: T1003449 Molecular Weight: 160.160 EC Number: 182-068-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CO)CSC(F)(F)F
• IUPAC Name: 3-(trifluoromethylsulfanyl)propan-1-ol
• InChIKey: NBIMKNKDPOKPIK-UHFFFAOYSA-N
• INCHI: 1S/C4H7F3OS/c5-4(6,7)9-3-1-2-8/h8H,1-3H2
• Molecular Weight: 160.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Halomethanes

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Halomethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trihalomethanes
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Primary alcohols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trihalomethane - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organofluoride - Alkyl fluoride - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
• 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

• Molecular Weight: 160.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 160.017 Da
• Monoisotopic Mass: 160.017 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 72.700
• 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