| CAS Number | 132765-36-7 |
| Catalog Number | AG009F80(AGN-PC-0PJTIS) |
| Chemical Name | 2,3,6,7-TEtrakis(2-cyanoethylthio)tetrathiafulvalene |
| IUPAC Name | 3-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile |
| InChI | InChI=1S/C18H16N4S8/c19-5-1-9-23-13-14(24-10-2-6-20)28-17(27-13)18-29-15(25-11-3-7-21)16(30-18)26-12-4-8-22/h1-4,9-12H2 |
| InChI Key | OFNXHINRTQFOKX-UHFFFAOYSA-N |
| MDL Number | MFCD22124724 |
| Molecular Formula | C18H16N4S8 |
| Molecular Weight | 544.8664 |
| SMILES | C(CSC1=C(SC(=C2SC(=C(S2)SCCC#N)SCCC#N)S1)SCCC#N)C#N |
| Synonyms | 2,3,6,7-Tetrakis(2-cyanoethylthio)tetrathiafulvalene,
132765-36-7,
AGN-PC-0NF8A3,
SCHEMBL12264196,
DTXSID90453682,
MFCD22124724,
ZINC101644067,
OFNXHINRTQFOKX-UHFFFAOYSA-N,
CID11060638,
CID 11060638,
T2806,
|
| Complexity | 782 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 543.914g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 544.834g/mol |
| Monoisotopic Mass | 543.914g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 298A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number