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4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one - >98.0%(HPLC)(N), high purity , CAS No.158871-28-4

COA

Grade & Purity:

≥98%(HPLC)(N)

Cas Number: 158871-28-4
Molecular Weight: 288.42
MDL number: MFCD01142888
PubChem CID: 4260353

In stock

Item Number

B152620

Grouped product items
SKU	Size	Availability	Price	Qty
B152620-200mg	200mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$147.90
B152620-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$569.90

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Halogen free heterocyclic block (1207) Molecular conductor (50)

Basic Description

Synonyms	Propanenitrile, 3,3'-[(2-oxo-1,3-dithiole-4,5-diyl)bis(thio)]bis- \| B2233 \| 4,5-bis(cyanoethylthio)-1,3-dithiol-2-one \| 4,5-BIS(2'-CYANOETHYLTHIO)-1-3-DITHIOL-2-ONE \| 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one \| BS-43903 \| MFCD01142888 \| T70354 \| 4,5-Bis
Specifications & Purity	≥98%(HPLC)(N)
Shipped In	Normal

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	Alkylarylthioethers Heteroaromatic compounds 1,3-dithioles Sulfenyl compounds Nitriles Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl thioether - Alkylarylthioether - 1,3-dithiole - Dithiole - Heteroaromatic compound - Carbonitrile - Nitrile - Sulfenyl compound - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic 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
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

Names and Identifiers

IUPAC Name	3-[[5-(2-cyanoethylsulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl]propanenitrile
INCHI	InChI=1S/C9H8N2OS4/c10-3-1-5-13-7-8(14-6-2-4-11)16-9(12)15-7/h1-2,5-6H2
InChIKey	SIYHFUIJFJOCQE-UHFFFAOYSA-N
Smiles	C(CSC1=C(SC(=O)S1)SCCC#N)C#N
Isomeric SMILES	C(CSC1=C(SC(=O)S1)SCCC#N)C#N
Molecular Weight	288.42
Reaxy-Rn	6926417
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6926417&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	84 °C
Molecular Weight	288.400 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	287.952 Da
Monoisotopic Mass	287.952 Da
Topological Polar Surface Area	166.000 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	364.000
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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