chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium

C28H44ClNNiS3- — CID 11273279

IUPACchloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cl[Ni].[S-]c1ccccc1Sc1ccccc1[S-]
InChIInChI=1S/C16H36N.C12H10S3.ClH.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;;/h5-16H2,1-4H3;1-8,13-14H;1H;/q+1;;;+1/p-3
InChIKeyHJCOKBAPYZZZJF-UHFFFAOYSA-K
MW585.01 g/mol
LogP9.34
Rot. Bonds14

About chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium

chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium (PubChem CID 11273279) has the molecular formula C28H44ClNNiS3- and a molecular weight of 585.01 g/mol. Its IUPAC name is chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium.

Molecular Properties

Compound Namechloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium
PubChem CID11273279
Molecular FormulaC28H44ClNNiS3-
Molecular Weight585.01 g/mol
Exact Mass583.17
IUPAC Namechloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cl[Ni].[S-]c1ccccc1Sc1ccccc1[S-]
InChIInChI=1S/C16H36N.C12H10S3.ClH.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;;/h5-16H2,1-4H3;1-8,13-14H;1H;/q+1;;;+1/p-3
InChIKeyHJCOKBAPYZZZJF-UHFFFAOYSA-K
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91011021
bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium
CID 86280311
tris(oxygen(2-));ruthenium(6+);tetrabutylazanium;hydroxide
CID 21458250
azane;phosphane;tetrabutylazanium;hydroxide
CID 174846228
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate
CID 54762057
trihexyl(3-phenylpropyl)azanium hydroxide
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Frequently Asked Questions

What is the IUPAC name of chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium?
The IUPAC name of chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium (CID 11273279) is chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium.
What is the SMILES notation for chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium?
The canonical SMILES for chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Cl[Ni].[S-]c1ccccc1Sc1ccccc1[S-].
What is the InChIKey of chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium?
The InChIKey is HJCOKBAPYZZZJF-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H36N.C12H10S3.ClH.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;;/h5-16H2,1-4H3;1-8,13-14H;1H;/q+1;;;+1/p-3.
What are the key properties of chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium?
chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium has a molecular weight of 585.01 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium is sourced from PubChem (CID 11273279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).