zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)

C34H36N2S6Zn — CID 87462558

IUPACzinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)
SMILESCc1cccc([N+]([S-])(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc([N+]([S-])(C(=S)[S-])c2cccc(C)c2C)c1C.[Zn+2]
InChIInChI=1S/2C17H19NS3.Zn/c2*1-11-7-5-9-15(13(11)3)18(21,17(19)20)16-10-6-8-12(2)14(16)4;/h2*5-10H,1-4H3,(H,19,20);/q;;+2/p-2
InChIKeyIQTUZUSXQIPFNX-UHFFFAOYSA-L
MW730.47 g/mol
LogP9.70
Rot. Bonds4

About zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)

zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate) (PubChem CID 87462558) has the molecular formula C34H36N2S6Zn and a molecular weight of 730.47 g/mol. Its IUPAC name is zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate).

Molecular Properties

Compound Namezinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)
PubChem CID87462558
Molecular FormulaC34H36N2S6Zn
Molecular Weight730.47 g/mol
Exact Mass728.05
IUPAC Namezinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)
SMILESCc1cccc([N+]([S-])(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc([N+]([S-])(C(=S)[S-])c2cccc(C)c2C)c1C.[Zn+2]
InChIInChI=1S/2C17H19NS3.Zn/c2*1-11-7-5-9-15(13(11)3)18(21,17(19)20)16-10-6-8-12(2)14(16)4;/h2*5-10H,1-4H3,(H,19,20);/q;;+2/p-2
InChIKeyIQTUZUSXQIPFNX-UHFFFAOYSA-L
XLogP9.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.47
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)
CID 159692603
benzene;1,2,3-trimethylbenzene
CID 159605245
ethane;1,2,3-trimethylbenzene
CID 54068667
dichlororuthenium;1,2,3-trimethylbenzene
CID 87163409
sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate
CID 118002388
potassium;1,2,3-trimethylbenzene;chloride
CID 174813799
2,3-dimethylbenzamide;ethane
CID 143389789
dichloro-bis(2,3-dimethylphenyl)silane
CID 139653404
methane;1,2,3-trimethylbenzene;1,2-xylene
CID 157250417
1,2,4,5-tetramethylbenzene;1,2,3-trimethylbenzene
CID 158486906
bis(2,3-dimethylphenol);zirconium(2+);dichloride
CID 174478108
phosphenous acid;1,2,3-trimethylbenzene
CID 174913168

Frequently Asked Questions

What is the IUPAC name of zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)?
The IUPAC name of zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate) (CID 87462558) is zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate).
What is the SMILES notation for zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)?
The canonical SMILES for zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate) is Cc1cccc([N+]([S-])(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc([N+]([S-])(C(=S)[S-])c2cccc(C)c2C)c1C.[Zn+2].
What is the InChIKey of zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)?
The InChIKey is IQTUZUSXQIPFNX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H19NS3.Zn/c2*1-11-7-5-9-15(13(11)3)18(21,17(19)20)16-10-6-8-12(2)14(16)4;/h2*5-10H,1-4H3,(H,19,20);/q;;+2/p-2.
What are the key properties of zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate)?
zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate) has a molecular weight of 730.47 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis([bis(2,3-dimethylphenyl)-sulfidoazaniumyl]methanedithioate) is sourced from PubChem (CID 87462558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).