bis(benzene-1,2-dithiol);nickel

C12H12Ni4S4 — CID 173096207

IUPACbis(benzene-1,2-dithiol);nickel
SMILESSc1ccccc1S.Sc1ccccc1S.[Ni].[Ni].[Ni].[Ni]
InChIInChI=1S/2C6H6S2.4Ni/c2*7-5-3-1-2-4-6(5)8;;;;/h2*1-4,7-8H;;;;
InChIKeyYERKUKKCXZRNLB-UHFFFAOYSA-N
MW519.27 g/mol
LogP4.52
Rot. Bonds

About bis(benzene-1,2-dithiol);nickel

bis(benzene-1,2-dithiol);nickel (PubChem CID 173096207) has the molecular formula C12H12Ni4S4 and a molecular weight of 519.27 g/mol. Its IUPAC name is bis(benzene-1,2-dithiol);nickel.

Molecular Properties

Compound Namebis(benzene-1,2-dithiol);nickel
PubChem CID173096207
Molecular FormulaC12H12Ni4S4
Molecular Weight519.27 g/mol
Exact Mass515.72
IUPAC Namebis(benzene-1,2-dithiol);nickel
SMILESSc1ccccc1S.Sc1ccccc1S.[Ni].[Ni].[Ni].[Ni]
InChIInChI=1S/2C6H6S2.4Ni/c2*7-5-3-1-2-4-6(5)8;;;;/h2*1-4,7-8H;;;;
InChIKeyYERKUKKCXZRNLB-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.27
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(benzene-1,2-dithiol);nickel with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol
CID 71309862
2-aminobenzenethiol;hydrofluoride
CID 175609011
2-fluorobenzenethiol;hydrate
CID 174992919
2-methylbenzenethiol;pentahydrofluoride
CID 173133348
2-aminobenzenethiol;titanium
CID 157138164
CID 175973603
CID 175973603
2-bromobenzenethiol;zinc
CID 158336456
2-aminobenzenethiol;gold
CID 90301635
CID 172795322
CID 172795322
3-phosphanylbenzene-1,2-dithiol
CID 118486271
N-(2-sulfanylphenyl)hydroxylamine
CID 89418539
2-methylbenzenethiol;N-methylmethanamine
CID 126753655

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,2-dithiol);nickel?
The IUPAC name of bis(benzene-1,2-dithiol);nickel (CID 173096207) is bis(benzene-1,2-dithiol);nickel.
What is the SMILES notation for bis(benzene-1,2-dithiol);nickel?
The canonical SMILES for bis(benzene-1,2-dithiol);nickel is Sc1ccccc1S.Sc1ccccc1S.[Ni].[Ni].[Ni].[Ni].
What is the InChIKey of bis(benzene-1,2-dithiol);nickel?
The InChIKey is YERKUKKCXZRNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6S2.4Ni/c2*7-5-3-1-2-4-6(5)8;;;;/h2*1-4,7-8H;;;;.
What are the key properties of bis(benzene-1,2-dithiol);nickel?
bis(benzene-1,2-dithiol);nickel has a molecular weight of 519.27 g/mol, XLogP of 4.52, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,2-dithiol);nickel is sourced from PubChem (CID 173096207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).