bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel

C18H12Ni2O8S12-8 — CID 134869008

IUPACbis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel
SMILESCOC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.[Ni].[Ni].[S-]C([S-])=C([S-])[S-]
InChIInChI=1S/2C8H8O4S4.C2H4S4.2Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;3-1(4)2(5)6;;/h2*13-14H,1-2H3;3-6H;;/p-8
InChIKeyMYBBTKHGTOFTEB-UHFFFAOYSA-F
MW858.48 g/mol
LogP2.78
Rot. Bonds4

About bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel

bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel (PubChem CID 134869008) has the molecular formula C18H12Ni2O8S12-8 and a molecular weight of 858.48 g/mol. Its IUPAC name is bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel.

Molecular Properties

Compound Namebis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel
PubChem CID134869008
Molecular FormulaC18H12Ni2O8S12-8
Molecular Weight858.48 g/mol
Exact Mass855.59
IUPAC Namebis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel
SMILESCOC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.[Ni].[Ni].[S-]C([S-])=C([S-])[S-]
InChIInChI=1S/2C8H8O4S4.C2H4S4.2Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;3-1(4)2(5)6;;/h2*13-14H,1-2H3;3-6H;;/p-8
InChIKeyMYBBTKHGTOFTEB-UHFFFAOYSA-F
XLogP2.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14948442
Dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102232922
Bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
CID 134868916
Bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)
CID 134913050
Dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 20727639
Dimethyl 2-[2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101688359

Frequently Asked Questions

What is the IUPAC name of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel?
The IUPAC name of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel (CID 134869008) is bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel.
What is the SMILES notation for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel?
The canonical SMILES for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel is COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.[Ni].[Ni].[S-]C([S-])=C([S-])[S-].
What is the InChIKey of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel?
The InChIKey is MYBBTKHGTOFTEB-UHFFFAOYSA-F. The full InChI is InChI=1S/2C8H8O4S4.C2H4S4.2Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;3-1(4)2(5)6;;/h2*13-14H,1-2H3;3-6H;;/p-8.
What are the key properties of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel?
bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel has a molecular weight of 858.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);ethene-1,1,2,2-tetrathiolate;nickel is sourced from PubChem (CID 134869008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).