2-(Hydroxymethyl)-1lambda6-thiane-1,1-dione - ≥98% , CAS No.1421604-18-3

CAS: 1421604-18-3 Cat. No.: H962574 Formule: C₆H₁₂O₃S Poids moléculaire: 164.220

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1CCS(=O)(=O)C(C1)CO

IUPAC Name

(1,1-dioxothian-2-yl)methanol

InChIKey

YKNWOCJTEFXXAW-UHFFFAOYSA-N

INCHI

1S/C6H12O3S/c7-5-6-3-1-2-4-10(6,8)9/h6-7H,1-5H2

Poids moléculaire

164.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: Sulfones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiane - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five 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

Propriétés chimiques et physiques

• Poids moléculaire: 164.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.051 Da
• Monoisotopic Mass: 164.051 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1