S-ethyl 2-oxo-1H-pyridine-3-carbothioate

C8H9NO2S — CID 123196861

IUPACS-ethyl 2-oxo-1H-pyridine-3-carbothioate
SMILESCCSC(=O)c1ccc[nH]c1=O
InChIInChI=1S/C8H9NO2S/c1-2-12-8(11)6-4-3-5-9-7(6)10/h3-5H,2H2,1H3,(H,9,10)
InChIKeyBGYJWESPSZSSSG-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.27
Rot. Bonds2

About S-ethyl 2-oxo-1H-pyridine-3-carbothioate

S-ethyl 2-oxo-1H-pyridine-3-carbothioate (PubChem CID 123196861) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is S-ethyl 2-oxo-1H-pyridine-3-carbothioate.

Molecular Properties

Compound NameS-ethyl 2-oxo-1H-pyridine-3-carbothioate
PubChem CID123196861
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC NameS-ethyl 2-oxo-1H-pyridine-3-carbothioate
SMILESCCSC(=O)c1ccc[nH]c1=O
InChIInChI=1S/C8H9NO2S/c1-2-12-8(11)6-4-3-5-9-7(6)10/h3-5H,2H2,1H3,(H,9,10)
InChIKeyBGYJWESPSZSSSG-UHFFFAOYSA-N
XLogP1.27
TPSA49.93 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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-oxo-1H-pyridine-3-carbothioate?
The IUPAC name of S-ethyl 2-oxo-1H-pyridine-3-carbothioate (CID 123196861) is S-ethyl 2-oxo-1H-pyridine-3-carbothioate.
What is the SMILES notation for S-ethyl 2-oxo-1H-pyridine-3-carbothioate?
The canonical SMILES for S-ethyl 2-oxo-1H-pyridine-3-carbothioate is CCSC(=O)c1ccc[nH]c1=O.
What is the InChIKey of S-ethyl 2-oxo-1H-pyridine-3-carbothioate?
The InChIKey is BGYJWESPSZSSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-12-8(11)6-4-3-5-9-7(6)10/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of S-ethyl 2-oxo-1H-pyridine-3-carbothioate?
S-ethyl 2-oxo-1H-pyridine-3-carbothioate has a molecular weight of 183.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-oxo-1H-pyridine-3-carbothioate is sourced from PubChem (CID 123196861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).