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

C16H12NiO8S8-2 — CID 134913050

IUPACbis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)
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+2]
InChIInChI=1S/2C8H8O4S4.Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;/h2*13-14H,1-2H3;/q;;+2/p-4
InChIKeyJPVBUXRBPKNHIO-UHFFFAOYSA-J
MW647.49 g/mol
LogP2.49
Rot. Bonds4

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

bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+) (PubChem CID 134913050) has the molecular formula C16H12NiO8S8-2 and a molecular weight of 647.49 g/mol. Its IUPAC name is bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+).

Molecular Properties

Compound Namebis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)
PubChem CID134913050
Molecular FormulaC16H12NiO8S8-2
Molecular Weight647.49 g/mol
Exact Mass645.77
IUPAC Namebis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)
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+2]
InChIInChI=1S/2C8H8O4S4.Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;/h2*13-14H,1-2H3;/q;;+2/p-4
InChIKeyJPVBUXRBPKNHIO-UHFFFAOYSA-J
XLogP2.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
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);ethene-1,1,2,2-tetrathiolate;nickel
CID 134869008
Bis(carbon dioxide);dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 157960387

Frequently Asked Questions

What is the IUPAC name of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)?
The IUPAC name of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+) (CID 134913050) is bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+).
What is the SMILES notation for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)?
The canonical SMILES for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+) 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+2].
What is the InChIKey of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)?
The InChIKey is JPVBUXRBPKNHIO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H8O4S4.Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;/h2*13-14H,1-2H3;/q;;+2/p-4.
What are the key properties of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+)?
bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+) has a molecular weight of 647.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel(2+) is sourced from PubChem (CID 134913050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).