CID 136734347

C12H10HgNO2S+ — CID 136734347

IUPAC—
SMILESO=[N+]([O-])c1ccc(S)cc1.[Hg+].[c]1ccccc1
InChIInChI=1S/C6H5NO2S.C6H5.Hg/c8-7(9)5-1-3-6(10)4-2-5;1-2-4-6-5-3-1;/h1-4,10H;1-5H;/q;;+1
InChIKeyJPFMZORXYGOHIY-UHFFFAOYSA-N
MW432.87 g/mol
LogP3.37
Rot. Bonds1

About CID 136734347

CID 136734347 (PubChem CID 136734347) has the molecular formula C12H10HgNO2S+ and a molecular weight of 432.87 g/mol.

Molecular Properties

Compound NameCID 136734347
PubChem CID136734347
Molecular FormulaC12H10HgNO2S+
Molecular Weight432.87 g/mol
Exact Mass434.01
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(S)cc1.[Hg+].[c]1ccccc1
InChIInChI=1S/C6H5NO2S.C6H5.Hg/c8-7(9)5-1-3-6(10)4-2-5;1-2-4-6-5-3-1;/h1-4,10H;1-5H;/q;;+1
InChIKeyJPFMZORXYGOHIY-UHFFFAOYSA-N
XLogP3.37
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136734347?
The IUPAC name of CID 136734347 (CID 136734347) is not available.
What is the SMILES notation for CID 136734347?
The canonical SMILES for CID 136734347 is O=[N+]([O-])c1ccc(S)cc1.[Hg+].[c]1ccccc1.
What is the InChIKey of CID 136734347?
The InChIKey is JPFMZORXYGOHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S.C6H5.Hg/c8-7(9)5-1-3-6(10)4-2-5;1-2-4-6-5-3-1;/h1-4,10H;1-5H;/q;;+1.
What are the key properties of CID 136734347?
CID 136734347 has a molecular weight of 432.87 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136734347 is sourced from PubChem (CID 136734347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).