bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel

C12H20NiO4S8-4 — CID 15181143

IUPACbis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel
SMILESOCCS/C([S-])=C(/[S-])SCCO.OCCS/C([S-])=C(/[S-])SCCO.[Ni]
InChIInChI=1S/2C6H12O2S4.Ni/c2*7-1-3-11-5(9)6(10)12-4-2-8;/h2*7-10H,1-4H2;/p-4/b2*6-5-;
InChIKeyVVGZEAGXTLBYJR-VKRZFSCASA-J
MW543.52 g/mol
LogP1.31
Rot. Bonds12

About bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel

bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel (PubChem CID 15181143) has the molecular formula C12H20NiO4S8-4 and a molecular weight of 543.52 g/mol. Its IUPAC name is bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel.

Molecular Properties

Compound Namebis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel
PubChem CID15181143
Molecular FormulaC12H20NiO4S8-4
Molecular Weight543.52 g/mol
Exact Mass541.85
IUPAC Namebis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel
SMILESOCCS/C([S-])=C(/[S-])SCCO.OCCS/C([S-])=C(/[S-])SCCO.[Ni]
InChIInChI=1S/2C6H12O2S4.Ni/c2*7-1-3-11-5(9)6(10)12-4-2-8;/h2*7-10H,1-4H2;/p-4/b2*6-5-;
InChIKeyVVGZEAGXTLBYJR-VKRZFSCASA-J
XLogP1.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[1,2,2-Tris(2-hydroxyethylthio)vinylthio]ethan-1-ol
CID 352126
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 5136326
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-propylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 89503583
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 123608552

Frequently Asked Questions

What is the IUPAC name of bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel?
The IUPAC name of bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel (CID 15181143) is bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel.
What is the SMILES notation for bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel?
The canonical SMILES for bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel is OCCS/C([S-])=C(/[S-])SCCO.OCCS/C([S-])=C(/[S-])SCCO.[Ni].
What is the InChIKey of bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel?
The InChIKey is VVGZEAGXTLBYJR-VKRZFSCASA-J. The full InChI is InChI=1S/2C6H12O2S4.Ni/c2*7-1-3-11-5(9)6(10)12-4-2-8;/h2*7-10H,1-4H2;/p-4/b2*6-5-;.
What are the key properties of bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel?
bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel has a molecular weight of 543.52 g/mol, XLogP of 1.31, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel is sourced from PubChem (CID 15181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).