4-ethynylthiane - ≥97% , CAS No.1100509-34-9

CAS: 1100509-34-9 Cat. No.: E626865 分子式: C₇H₁₀S 分子量: 126.22 PubChem CID: 72208251

GRADE & PURITY ≥97%

Synonyms

4-ethynyltetrahydro-2H-thiopyran | 1100509-34-9 | 4-ETHYNYLTHIANE | 4-Eethynylthiane | SCHEMBL4012881 | MFCD23106385 | AKOS025403274 | PB39036 | SB10771 | AS-51878 | EN300-787670 | P13801

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

4-ethynyltetrahydro-2H-thiopyran | 1100509-34-9 | 4-ETHYNYLTHIANE | 4-Eethynylthiane | SCHEMBL4012881 | MFCD23106385 | AKOS025403274 | PB39036 | SB10771 | AS-51878 | EN300-787670 | P13801

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C#CC1CCSCC1
• IUPAC Name: 4-ethynylthiane
• InChIKey: ZMSXBCFUTCAECH-UHFFFAOYSA-N
• INCHI: 1S/C7H10S/c1-2-7-3-5-8-6-4-7/h1,7H,3-6H2
• 異性体SMILES: C#CC1CCSCC1
• PubChem CID: 72208251
• 分子量: 126.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: Dialkylthioethers Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiane - Acetylide - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 126.220 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 126.05 Da
• Monoisotopic Mass: 126.05 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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