2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid

C12H10FNO2S — CID 174431721

IUPAC2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid
SMILESCCC1=Nc2cccc(F)c2C(=O)C1C(=O)S
InChIInChI=1S/C12H10FNO2S/c1-2-7-10(12(16)17)11(15)9-6(13)4-3-5-8(9)14-7/h3-5,10H,2H2,1H3,(H,16,17)
InChIKeyUEMPIDLYXFMIIP-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.58
Rot. Bonds2

About 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid

2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid (PubChem CID 174431721) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid.

Molecular Properties

Compound Name2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid
PubChem CID174431721
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Name2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid
SMILESCCC1=Nc2cccc(F)c2C(=O)C1C(=O)S
InChIInChI=1S/C12H10FNO2S/c1-2-7-10(12(16)17)11(15)9-6(13)4-3-5-8(9)14-7/h3-5,10H,2H2,1H3,(H,16,17)
InChIKeyUEMPIDLYXFMIIP-UHFFFAOYSA-N
XLogP2.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid?
The IUPAC name of 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid (CID 174431721) is 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid.
What is the SMILES notation for 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid?
The canonical SMILES for 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid is CCC1=Nc2cccc(F)c2C(=O)C1C(=O)S.
What is the InChIKey of 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid?
The InChIKey is UEMPIDLYXFMIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c1-2-7-10(12(16)17)11(15)9-6(13)4-3-5-8(9)14-7/h3-5,10H,2H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid?
2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid has a molecular weight of 251.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-fluoro-4-oxo-3H-quinoline-3-carbothioic S-acid is sourced from PubChem (CID 174431721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).