ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate

C8H9NO2S — CID 119084000

IUPACethyl 4-sulfanylidene-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=S)cc[nH]1
InChIInChI=1S/C8H9NO2S/c1-2-11-8(10)7-5-6(12)3-4-9-7/h3-5H,2H2,1H3,(H,9,12)
InChIKeyKWGJNIOKDDRXJX-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.92
Rot. Bonds2

About ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate

ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate (PubChem CID 119084000) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-sulfanylidene-1H-pyridine-2-carboxylate
PubChem CID119084000
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Nameethyl 4-sulfanylidene-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=S)cc[nH]1
InChIInChI=1S/C8H9NO2S/c1-2-11-8(10)7-5-6(12)3-4-9-7/h3-5H,2H2,1H3,(H,9,12)
InChIKeyKWGJNIOKDDRXJX-UHFFFAOYSA-N
XLogP1.92
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.92
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 ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate (CID 119084000) is ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate is CCOC(=O)c1cc(=S)cc[nH]1.
What is the InChIKey of ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate?
The InChIKey is KWGJNIOKDDRXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-11-8(10)7-5-6(12)3-4-9-7/h3-5H,2H2,1H3,(H,9,12).
What are the key properties of ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate?
ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate has a molecular weight of 183.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate is sourced from PubChem (CID 119084000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).