Tetrahidro-4H-tiopiran-4-ona - ≥98% , CAS No.1072-72-6

CAS: 1072-72-6 Cat. No.: T121984 Peso molecular: 116.18 Beilstein Registry Number: 106464 Número EC: 214-015-7 PubChem CID: 66173

GRADE & PURITY ≥98%

Synonyms

2,5,6-Tetrahydro-4-thiopyranone | dihydro-2H-thiopyran-4 (3H)-one | NSC 41599 | Tetrahydro-4-thiopyrone | AM20080026 | HY-W002007 | tetrahydro-(4H)-thiopyran-4-one | Tetrahydro-1-thio-gamma-pyrone | 4-THIACYCLOHEXAN-1-ONE | dihydro-2H-thiopyran-4(3H)-one

Storage

Room temperature

Shipped In

Normal

Descripción general

Se utiliza en diversas reacciones de condensación para la preparación de dipéptidos, espiroimidazolonas, tetrahidrocarbazoles y α-hidroxiésteres.

Specifications

Sinónimos

2, 5, 6-Tetrahydro-4-thiopyranone | dihydro-2H-thiopyran-4 (3H)-one | NSC 41599 | Tetrahydro-4-thiopyrone | AM20080026 | HY-W002007 | tetrahydro-(4H)-thiopyran-4-one | Tetrahydro-1-thio-gamma-pyrone | 4-THIACYCLOHEXAN-1-ONE | dihydro-2H-thiopyran-4(3H)-one

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183751
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183751
• Sonrisas canónicas: C1CSCCC1=O
• IUPAC Name: thian-4-one
• InChIKey: OVRJVKCZJCNSOW-UHFFFAOYSA-N
• INCHI: 1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2
• Isómeros SMILES: C1CSCCC1=O
• WGK Alemania: 3
• PubChem CID: 66173
• Peso molecular: 116.18
• Beilstein: 106464
• Reaxy-Rn: 106464

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: Cyclic ketones Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiane - Cyclic ketone - Ketone - Dialkylthioether - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 63°C
• Peso molecular: 116.180 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.03 Da
• Monoisotopic Mass: 116.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 72.100
• 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