ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate

C8H9NO2S — CID 57204817

IUPACethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(=S)N=C1
InChIInChI=1S/C8H9NO2S/c1-2-11-8(10)6-3-4-7(12)9-5-6/h3,5H,2,4H2,1H3
InChIKeyMPQZTQVYQSOPCQ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.28
Rot. Bonds2

About ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate

ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate (PubChem CID 57204817) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
PubChem CID57204817
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Nameethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(=S)N=C1
InChIInChI=1S/C8H9NO2S/c1-2-11-8(10)6-3-4-7(12)9-5-6/h3,5H,2,4H2,1H3
InChIKeyMPQZTQVYQSOPCQ-UHFFFAOYSA-N
XLogP1.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
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 2-sulfanylidene-3H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate (CID 57204817) is ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(=S)N=C1.
What is the InChIKey of ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate?
The InChIKey is MPQZTQVYQSOPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-11-8(10)6-3-4-7(12)9-5-6/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate?
ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate has a molecular weight of 183.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate is sourced from PubChem (CID 57204817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).