Bis(carbonyldithio)tetrathiafulvalene - ≥95%(W) , CAS No.64394-47-4

CAS: 64394-47-4 Cat. No.: B152614 Molecular Weight: 384.57

GRADE & PURITY ≥95%(W)

Synonyms

MFCD00059965 | FT-0623053 | 5-(5-Oxo-2H,5H-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-2H,5H-[1,3]dithiolo[4,5-d][1,3]dithiol-2-one | SCHEMBL10527212 | [2,2'-Bi[1,3]dithiolo[4,5-d][1,3]dithiolylidene]-5,5'-dione | 2,2'-Bis(1,3,4,6-tetrathiapentalene-5-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00059965 | FT-0623053 | 5-(5-Oxo-2H, 5H-[1, 3]dithiolo[4, 5-d][1, 3]dithiol-2-ylidene)-2H, 5H-[1, 3]dithiolo[4, 5-d][1, 3]dithiol-2-one | SCHEMBL10527212 | [2, 2'-Bi[1, 3]dithiolo[4, 5-d][1, 3]dithiolylidene]-5, 5'-dione | 2, 2'-Bis(1, 3, 4, 6-tetrathiapentalene-5-one

Specifications & Purity

≥95%(W)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(W)

Names and Identifiers

• Canonical Smiles: C1(=C2SC3=C(S2)SC(=O)S3)SC4=C(S1)SC(=O)S4
• IUPAC Name: 2-(5-oxo-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
• InChIKey: JVSSQMMIVZRMMO-UHFFFAOYSA-N
• INCHI: 1S/C8O2S8/c9-7-15-3-4(16-7)12-1(11-3)2-13-5-6(14-2)18-8(10)17-5
• Isomeric SMILES: C1(=C2SC3=C(S2)SC(=O)S3)SC4=C(S1)SC(=O)S4
• Molecular Weight: 384.57
• Reaxy-Rn: 1593659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1593659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Heteroaromatic compounds 1,3-dithioles Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl thioether - Heteroaromatic compound - Dithiole - 1,3-dithiole - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

• Molecular Weight: 384.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 383.766 Da
• Monoisotopic Mass: 383.766 Da
• Topological Polar Surface Area: 237.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 504.000
• 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