6-Ethynyl-4,4-dimethylthiochroman - ≥98% , CAS No.118292-06-1

CAS: 118292-06-1 Cat. No.: E189926 Summenformel: C₁₃H₁₄S Molekulargewicht: 202.32

GRADE & PURITY ≥98%

Synonyms

(4,4-dimethyl-thiochroman-6-yl)ethyne | (4,4-dimethylthiochroman-6-yl)ethyne | 6-ethynyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran | MFCD08275583 | 4.4-Dimethyl-6-ethynylthiochroman | 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene | Benzimidazole, 2-amino

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

(4,4-dimethyl-thiochroman-6-yl)ethyne | (4,4-dimethylthiochroman-6-yl)ethyne | 6-ethynyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran | MFCD08275583 | 4.4-Dimethyl-6-ethynylthiochroman | 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene | Benzimidazole, 2-amino

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504765753
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765753
• Kanonisches Lächeln: CC1(CCSC2=C1C=C(C=C2)C#C)C
• IUPAC Name: 6-ethynyl-4,4-dimethyl-2,3-dihydrothiochromene
• InChIKey: KVHNVHGCQWNGLG-UHFFFAOYSA-N
• INCHI: 1S/C13H14S/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12/h1,5-6,9H,7-8H2,2-3H3
• Isomere SMILES: CC1(CCSC2=C1C=C(C=C2)C#C)C
• Molekulargewicht: 202.32
• Reaxy-Rn: 11735771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11735771&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Alkylarylthioethers Thiopyrans Benzenoids Acetylides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl thioether - Alkylarylthioether - Benzenoid - Thiopyran - Acetylide - Thioether - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 202.320 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 202.082 Da
• Monoisotopic Mass: 202.082 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• 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