2-sulfanylidene-1H-pyridine-3-carboxylate

C6H4NO2S- — CID 4632956

IUPAC2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESO=C([O-])c1ccc[nH]c1=S
InChIInChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)/p-1
InChIKeyWYKHFQKONWMWQM-UHFFFAOYSA-M
MW154.17 g/mol
LogP0.11
Rot. Bonds1

About 2-sulfanylidene-1H-pyridine-3-carboxylate

2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 4632956) has the molecular formula C6H4NO2S- and a molecular weight of 154.17 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID4632956
Molecular FormulaC6H4NO2S-
Molecular Weight154.17 g/mol
Exact Mass154.00
IUPAC Name2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESO=C([O-])c1ccc[nH]c1=S
InChIInChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)/p-1
InChIKeyWYKHFQKONWMWQM-UHFFFAOYSA-M
XLogP0.11
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of 2-sulfanylidene-1H-pyridine-3-carboxylate (CID 4632956) is 2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for 2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for 2-sulfanylidene-1H-pyridine-3-carboxylate is O=C([O-])c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is WYKHFQKONWMWQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)/p-1.
What are the key properties of 2-sulfanylidene-1H-pyridine-3-carboxylate?
2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 154.17 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 4632956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).