zinc 4-methylbenzene-1,2-dithiolate

C7H6S2Zn — CID 6101754

IUPACzinc 4-methylbenzene-1,2-dithiolate
SMILESCc1ccc([S-])c([S-])c1.[Zn+2]
InChIInChI=1S/C7H8S2.Zn/c1-5-2-3-6(8)7(9)4-5;/h2-4,8-9H,1H3;/q;+2/p-2
InChIKeyWSPDPEGUBOEWME-UHFFFAOYSA-L
MW219.65 g/mol
LogP1.80
Rot. Bonds

About zinc 4-methylbenzene-1,2-dithiolate

zinc 4-methylbenzene-1,2-dithiolate (PubChem CID 6101754) has the molecular formula C7H6S2Zn and a molecular weight of 219.65 g/mol. Its IUPAC name is zinc 4-methylbenzene-1,2-dithiolate.

Molecular Properties

Compound Namezinc 4-methylbenzene-1,2-dithiolate
PubChem CID6101754
Molecular FormulaC7H6S2Zn
Molecular Weight219.65 g/mol
Exact Mass217.92
IUPAC Namezinc 4-methylbenzene-1,2-dithiolate
SMILESCc1ccc([S-])c([S-])c1.[Zn+2]
InChIInChI=1S/C7H8S2.Zn/c1-5-2-3-6(8)7(9)4-5;/h2-4,8-9H,1H3;/q;+2/p-2
InChIKeyWSPDPEGUBOEWME-UHFFFAOYSA-L
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc 4-methylbenzene-1,2-dithiolate?
The IUPAC name of zinc 4-methylbenzene-1,2-dithiolate (CID 6101754) is zinc 4-methylbenzene-1,2-dithiolate.
What is the SMILES notation for zinc 4-methylbenzene-1,2-dithiolate?
The canonical SMILES for zinc 4-methylbenzene-1,2-dithiolate is Cc1ccc([S-])c([S-])c1.[Zn+2].
What is the InChIKey of zinc 4-methylbenzene-1,2-dithiolate?
The InChIKey is WSPDPEGUBOEWME-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8S2.Zn/c1-5-2-3-6(8)7(9)4-5;/h2-4,8-9H,1H3;/q;+2/p-2.
What are the key properties of zinc 4-methylbenzene-1,2-dithiolate?
zinc 4-methylbenzene-1,2-dithiolate has a molecular weight of 219.65 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-methylbenzene-1,2-dithiolate is sourced from PubChem (CID 6101754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).