2-Methyl-1,3-dithiolane - Reagent grade , CAS No.5616-51-3

CAS: 5616-51-3 Cat. No.: M479180 Summenformel: C₄H₈S₂ Molekulargewicht: 120.24 EG-Nummer: 227-038-2

GRADE & PURITY Reagent Grade

Synonyms

1,3-Dithiolane,2-methyl- | 2-Methyl-1,3-dithiacyclopentane | DTXSID8063963 | NSC 227863 | 4O81R0SPR0 | F75650 | InChI=1/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H | AKOS025396842 | FEMA No. 3705 | CARJCVDELAMAEJ-UHFFFAOYSA-N | MFCD01729666 | 1,3-DITHIOLANE, 2-MET

Storage

Room temperature

Specifications

Synonyme

1,3-Dithiolane,2-methyl- | 2-Methyl-1,3-dithiacyclopentane | DTXSID8063963 | NSC 227863 | 4O81R0SPR0 | F75650 | InChI=1/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H | AKOS025396842 | FEMA No. 3705 | CARJCVDELAMAEJ-UHFFFAOYSA-N | MFCD01729666 | 1,3-DITHIOLANE, 2-MET

Spezifikationen & Reinheit

Reagent grade

Storage

Room temperature

Note

Reagent Grade

Namen und Kennungen

• Kanonisches Lächeln: CC1SCCS1
• IUPAC Name: 2-methyl-1,3-dithiolane
• InChIKey: CARJCVDELAMAEJ-UHFFFAOYSA-N
• INCHI: 1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3
• Isomere SMILES: CC1SCCS1
• Molekulargewicht: 120.24
• Reaxy-Rn: 102524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102524&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Dithiolanes
      • Subclass 1,3-dithiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Dithiolanes
• Subclass: 1,3-dithiolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dithiolanes
• Alternative Parents: Dithioacetals Dialkylthioethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dithiolane - Thioacetal - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions.
• 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

• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Molekulargewicht: 120.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 120.007 Da
• Monoisotopic Mass: 120.007 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 38.800
• 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