6-Acetyl-4,4-dimethylthiochroman - ≥98% , CAS No.88579-23-1

CAS: 88579-23-1 Cat. No.: D304833 Peso molecular: 220.33

GRADE & PURITY ≥98%

Synonyms

benzothiopyran-6-yl)- | DTXSID30470934 | 6-Acetyl-4,4-dimethylthiochroman | Ethanone, 1-(3,4-dihydro-4,4-dimethyl-2H-1- | 1-(4,4-DIMETHYL-THIOCHROMAN-6-YL)-ETHANONE | 1-(4,4-dimethylthiochroman-6-yl)ethanone | J-518193 | 4.4-Dimethyl-6-acetylthiochroman |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

benzothiopyran-6-yl)- | DTXSID30470934 | 6-Acetyl-4, 4-dimethylthiochroman | Ethanone, 1-(3, 4-dihydro-4, 4-dimethyl-2H-1- | 1-(4, 4-DIMETHYL-THIOCHROMAN-6-YL)-ETHANONE | 1-(4, 4-dimethylthiochroman-6-yl)ethanone | J-518193 | 4.4-Dimethyl-6-acetylthiochroman |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC2=C(C=C1)SCCC2(C)C
• IUPAC Name: 1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethanone
• InChIKey: DHIVJYNSSSHXRG-UHFFFAOYSA-N
• INCHI: 1S/C13H16OS/c1-9(14)10-4-5-12-11(8-10)13(2,3)6-7-15-12/h4-5,8H,6-7H2,1-3H3
• Isómeros SMILES: CC(=O)C1=CC2=C(C=C1)SCCC2(C)C
• Peso molecular: 220.33
• Reaxy-Rn: 5524305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5524305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: Acetophenones 1-benzothiopyrans Aryl alkyl ketones Alkylarylthioethers Thiopyrans Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - Acetophenone - Benzothiopyran - 1-benzothiopyran - Aryl alkyl ketone - Aryl ketone - Aryl thioether - Alkylarylthioether - Benzenoid - Thiopyran - Ketone - Thioether - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
• 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

• Peso molecular: 220.330 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 220.092 Da
• Monoisotopic Mass: 220.092 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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