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Bis(methylenedithio)tetrathiafulvalene - 98%, high purity , CAS No.68550-20-9
Basic Description
Synonyms
B1218 | Bis(methylenedithio)tetrathiafulvalene[organic electronic material] | Bis(methylenedithio)tetrathiafulvalene | 5-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole | 2-(2H,5H-[1,3]Dithiolo[4,5-d][1,3]dithiol-2-ylidene)-
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioacetals
Subclass
Dithioacetals
Intermediate Tree Nodes
Not available
Direct Parent
Dithioacetals
Alternative Parents
1,3-dithioles Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Dithiole - 1,3-dithiole - Thioacetal - Organoheterocyclic compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
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.
Names and Identifiers
Pubchem Sid
504767485
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767485
IUPAC Name
5-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
INCHI
InChI=1S/C8H4S8/c1-9-3-4(10-1)14-7(13-3)8-15-5-6(16-8)12-2-11-5/h1-2H2
InChIKey
YAHVGMRXXZDSOK-UHFFFAOYSA-N
Smiles
C1SC2=C(S1)SC(=C3SC4=C(S3)SCS4)S2
Isomeric SMILES
C1SC2=C(S1)SC(=C3SC4=C(S3)SCS4)S2
Molecular Weight
356.6
Reaxy-Rn
4235347
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4235347&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
356.700 g/mol
XLogP3
5.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
0
Exact Mass
355.808 Da
Monoisotopic Mass
355.808 Da
Topological Polar Surface Area
202.000 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
381.000
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
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F2313457