zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)

C14H10F6N2S2Zn — CID 3048823

IUPACzinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)
SMILESNc1ccc([S-])c(C(F)(F)F)c1.Nc1ccc([S-])c(C(F)(F)F)c1.[Zn+2]
InChIInChI=1S/2C7H6F3NS.Zn/c2*8-7(9,10)5-3-4(11)1-2-6(5)12;/h2*1-3,12H,11H2;/q;;+2/p-2
InChIKeyNTFLZIHESRCFJQ-UHFFFAOYSA-L
MW449.76 g/mol
LogP4.38
Rot. Bonds

About zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)

zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate) (PubChem CID 3048823) has the molecular formula C14H10F6N2S2Zn and a molecular weight of 449.76 g/mol. Its IUPAC name is zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate).

Molecular Properties

Compound Namezinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)
PubChem CID3048823
Molecular FormulaC14H10F6N2S2Zn
Molecular Weight449.76 g/mol
Exact Mass447.95
IUPAC Namezinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)
SMILESNc1ccc([S-])c(C(F)(F)F)c1.Nc1ccc([S-])c(C(F)(F)F)c1.[Zn+2]
InChIInChI=1S/2C7H6F3NS.Zn/c2*8-7(9,10)5-3-4(11)1-2-6(5)12;/h2*1-3,12H,11H2;/q;;+2/p-2
InChIKeyNTFLZIHESRCFJQ-UHFFFAOYSA-L
XLogP4.38
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.76
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-2-(trifluoromethyl)benzenethiolate)?
The IUPAC name of zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate) (CID 3048823) is zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate).
What is the SMILES notation for zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)?
The canonical SMILES for zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate) is Nc1ccc([S-])c(C(F)(F)F)c1.Nc1ccc([S-])c(C(F)(F)F)c1.[Zn+2].
What is the InChIKey of zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)?
The InChIKey is NTFLZIHESRCFJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6F3NS.Zn/c2*8-7(9,10)5-3-4(11)1-2-6(5)12;/h2*1-3,12H,11H2;/q;;+2/p-2.
What are the key properties of zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate)?
zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate) has a molecular weight of 449.76 g/mol, XLogP of 4.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-amino-2-(trifluoromethyl)benzenethiolate) is sourced from PubChem (CID 3048823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).