Name: Name:4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
Brand: Angene
SKU: AG01BDO3
Rating: 90 (10 reviews)

4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

CAS No.:

26314-39-6

Catalog Number:

AG01BDO3

Molecular Formula:

C14H12O8S4

Molecular Weight:

436.5003

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Product Description

Catalog Number:

AG01BDO3

Chemical Name:

4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

CAS Number:

26314-39-6

Molecular Formula:

C14H12O8S4

Molecular Weight:

436.5003

MDL Number:

MFCD00151615

IUPAC Name:

dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

InChI:

InChI=1S/C14H12O8S4/c1-19-9(15)5-6(10(16)20-2)24-13(23-5)14-25-7(11(17)21-3)8(26-14)12(18)22-4/h1-4H3

InChI Key:

XQPCHRRMEHFPMN-UHFFFAOYSA-N

SMILES:

COC(=O)C1=C(S/C(=C\2/SC(=C(S2)C(=O)OC)C(=O)OC)/S1)C(=O)OC

Properties

Complexity:

656

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

435.942g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

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Isotope Atom Count:

Molecular Weight:

436.482g/mol

Monoisotopic Mass:

435.942g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

206A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.8

Literature

Title	Journal
Influence of intermolecular interactions on the formation of tetra(carbomethoxy)-tetrathiafulvalene assemblies.	Chemphyschem : a European journal of chemical physics and physical chemistry 20070716