zinc bis(4-tert-butylbenzenethiolate)

C20H26S2Zn — CID 18916239

IUPACzinc bis(4-tert-butylbenzenethiolate)
SMILESCC(C)(C)c1ccc([S-])cc1.CC(C)(C)c1ccc([S-])cc1.[Zn+2]
InChIInChI=1S/2C10H14S.Zn/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7,11H,1-3H3;/q;;+2/p-2
InChIKeyZTZHAKLJVVVTKO-UHFFFAOYSA-L
MW395.95 g/mol
LogP5.78
Rot. Bonds

About zinc bis(4-tert-butylbenzenethiolate)

zinc bis(4-tert-butylbenzenethiolate) (PubChem CID 18916239) has the molecular formula C20H26S2Zn and a molecular weight of 395.95 g/mol. Its IUPAC name is zinc bis(4-tert-butylbenzenethiolate).

Molecular Properties

Compound Namezinc bis(4-tert-butylbenzenethiolate)
PubChem CID18916239
Molecular FormulaC20H26S2Zn
Molecular Weight395.95 g/mol
Exact Mass394.08
IUPAC Namezinc bis(4-tert-butylbenzenethiolate)
SMILESCC(C)(C)c1ccc([S-])cc1.CC(C)(C)c1ccc([S-])cc1.[Zn+2]
InChIInChI=1S/2C10H14S.Zn/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7,11H,1-3H3;/q;;+2/p-2
InChIKeyZTZHAKLJVVVTKO-UHFFFAOYSA-L
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.95
LogP ≤ 55.78
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 bis(4-tert-butylbenzenethiolate)?
The IUPAC name of zinc bis(4-tert-butylbenzenethiolate) (CID 18916239) is zinc bis(4-tert-butylbenzenethiolate).
What is the SMILES notation for zinc bis(4-tert-butylbenzenethiolate)?
The canonical SMILES for zinc bis(4-tert-butylbenzenethiolate) is CC(C)(C)c1ccc([S-])cc1.CC(C)(C)c1ccc([S-])cc1.[Zn+2].
What is the InChIKey of zinc bis(4-tert-butylbenzenethiolate)?
The InChIKey is ZTZHAKLJVVVTKO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14S.Zn/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7,11H,1-3H3;/q;;+2/p-2.
What are the key properties of zinc bis(4-tert-butylbenzenethiolate)?
zinc bis(4-tert-butylbenzenethiolate) has a molecular weight of 395.95 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-tert-butylbenzenethiolate) is sourced from PubChem (CID 18916239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).