3-Thietaneethanol - ≥97% , CAS No.1393688-70-4

CAS: 1393688-70-4 Cat. No.: T972673 Summenformel: C₅H₁₀OS Molekulargewicht: 118.200

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1C(CS1)CCO
• IUPAC Name: 2-(thietan-3-yl)ethanol
• InChIKey: ADYMDEHXWVSQOJ-UHFFFAOYSA-N
• INCHI: 1S/C5H10OS/c6-2-1-5-3-7-4-5/h5-6H,1-4H2
• Molekulargewicht: 118.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thietanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thietanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thietanes
• Alternative Parents: Dialkylthioethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thietane - Dialkylthioether - Thioether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 118.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 118.045 Da
• Monoisotopic Mass: 118.045 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 52.000
• 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