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

CAS: 118292-06-1 Cat. No.: E189926 分子式: C₁₃H₁₄S 分子量: 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

同義語

(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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

504765753

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504765753

カノニカル・スマイル

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

異性体SMILES

CC1(CCSC2=C1C=C(C=C2)C#C)C

分子量

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
    • 分類 Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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