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

CAS: 1100509-34-9 Cat. No.: E626865 Formule: C₇H₁₀S Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: C#CC1CCSCC1
• PubChem CID: 72208251
• Poids moléculaire: 126.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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