Tetrakis(methylthio)tetrathiafulvalene [Organic Electronic Material] - ≥96%(GC) , CAS No.51501-77-0

CAS: 51501-77-0 Cat. No.: T162018 Molecular Weight: 388.69 PubChem CID: 633638

GRADE & PURITY ≥96%(GC)

Synonyms

FT-0735542 | 4,4',5,5'-Tetrakis(methylsulfanyl)tetrathiafulvalene | DTXSID60348258 | LLLXUARUONPZIY-UHFFFAOYSA-N | T1119 | MFCD00059747 | 1,3-Dithiole,2-[4,5-bis(ethylthio)-1,3-dithiol-2-ylidene]-4,5-bis(ethylthio)- | Tetrakis(methylthio)tetrathiafulvalen

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0735542 | 4, 4', 5, 5'-Tetrakis(methylsulfanyl)tetrathiafulvalene | DTXSID60348258 | LLLXUARUONPZIY-UHFFFAOYSA-N | T1119 | MFCD00059747 | 1, 3-Dithiole, 2-[4, 5-bis(ethylthio)-1, 3-dithiol-2-ylidene]-4, 5-bis(ethylthio)- | Tetrakis(methylthio)tetrathiafulvalen

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: CSC1=C(SC(=C2SC(=C(S2)SC)SC)S1)SC
• IUPAC Name: 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
• InChIKey: LLLXUARUONPZIY-UHFFFAOYSA-N
• INCHI: 1S/C10H12S8/c1-11-5-6(12-2)16-9(15-5)10-17-7(13-3)8(14-4)18-10/h1-4H3
• Isomeric SMILES: CSC1=C(SC(=C2SC(=C(S2)SC)SC)S1)SC
• PubChem CID: 633638
• Molecular Weight: 388.69
• Reaxy-Rn: 1623932

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dithioles
      • Subclass 1,3-dithioles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dithioles
• Subclass: 1,3-dithioles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dithioles
• Alternative Parents: Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dithiole - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dithioles. These are compounds containing a 5-membered unsaturated ring with three carbon atoms, and two sulfur atoms at the 1- and 3-positions, respectively.
• 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

Chemical and Physical Properties

• Melt Point(°C): 96 °C
• Molecular Weight: 388.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 387.87 Da
• Monoisotopic Mass: 387.87 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 357.000
• 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