bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel

C18H16NiS4-4 — CID 59155738

IUPACbis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel
SMILESCc1ccc(/C([S-])=C/[S-])cc1.Cc1ccc(/C([S-])=C/[S-])cc1.[Ni]
InChIInChI=1S/2C9H10S2.Ni/c2*1-7-2-4-8(5-3-7)9(11)6-10;/h2*2-6,10-11H,1H3;/p-4/b2*9-6-;
InChIKeyLAAOFSNSDOBWTC-MMEIPCRISA-J
MW419.29 g/mol
LogP4.77
Rot. Bonds2

About bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel

bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel (PubChem CID 59155738) has the molecular formula C18H16NiS4-4 and a molecular weight of 419.29 g/mol. Its IUPAC name is bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel.

Molecular Properties

Compound Namebis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel
PubChem CID59155738
Molecular FormulaC18H16NiS4-4
Molecular Weight419.29 g/mol
Exact Mass417.95
IUPAC Namebis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel
SMILESCc1ccc(/C([S-])=C/[S-])cc1.Cc1ccc(/C([S-])=C/[S-])cc1.[Ni]
InChIInChI=1S/2C9H10S2.Ni/c2*1-7-2-4-8(5-3-7)9(11)6-10;/h2*2-6,10-11H,1H3;/p-4/b2*9-6-;
InChIKeyLAAOFSNSDOBWTC-MMEIPCRISA-J
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);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

copper(1+);4-methylthiobenzate
CID 13131237
1-[(Z)-but-2-en-2-yl]-4-methylbenzene
CID 58843251
1-(4-methylphenyl)prop-1-en-1-ol
CID 67275749
1-but-2-en-2-yl-4-methylbenzene
CID 12583115
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
1-methyl-4-[(2Z,6Z)-6-(4-methylphenyl)octa-2,6-dien-3-yl]benzene
CID 10589610
1-[2-[2,2-bis(4-methylphenyl)ethenylsulfanyl]-1-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 175983739
ethane;1-methyl-4-[3-(4-methylphenyl)but-2-en-2-yl]benzene
CID 91583110
ethane;methanol;1,4-xylene
CID 171074418
S-[(Z)-2-amino-2-(4-methylphenyl)ethenyl]thiohydroxylamine;ethane
CID 142052900
(Z)-N',N'-dimethyl-1-(4-methylphenyl)ethene-1,2-diamine
CID 149258743
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280

Frequently Asked Questions

What is the IUPAC name of bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel?
The IUPAC name of bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel (CID 59155738) is bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel.
What is the SMILES notation for bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel?
The canonical SMILES for bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel is Cc1ccc(/C([S-])=C/[S-])cc1.Cc1ccc(/C([S-])=C/[S-])cc1.[Ni].
What is the InChIKey of bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel?
The InChIKey is LAAOFSNSDOBWTC-MMEIPCRISA-J. The full InChI is InChI=1S/2C9H10S2.Ni/c2*1-7-2-4-8(5-3-7)9(11)6-10;/h2*2-6,10-11H,1H3;/p-4/b2*9-6-;.
What are the key properties of bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel?
bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel has a molecular weight of 419.29 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-1-(4-methylphenyl)ethene-1,2-dithiolate);nickel is sourced from PubChem (CID 59155738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).