6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid

C10H5ClFNO2S — CID 19791583

IUPAC6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(F)c(Cl)ccc2[nH]1
InChIInChI=1S/C10H5ClFNO2S/c11-4-1-2-5-8(9(4)12)7(16)3-6(13-5)10(14)15/h1-3H,(H,13,16)(H,14,15)
InChIKeyFYXUDSHWKOQRTN-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.39
Rot. Bonds1

About 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid

6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid (PubChem CID 19791583) has the molecular formula C10H5ClFNO2S and a molecular weight of 257.67 g/mol. Its IUPAC name is 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
PubChem CID19791583
Molecular FormulaC10H5ClFNO2S
Molecular Weight257.67 g/mol
Exact Mass256.97
IUPAC Name6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(F)c(Cl)ccc2[nH]1
InChIInChI=1S/C10H5ClFNO2S/c11-4-1-2-5-8(9(4)12)7(16)3-6(13-5)10(14)15/h1-3H,(H,13,16)(H,14,15)
InChIKeyFYXUDSHWKOQRTN-UHFFFAOYSA-N
XLogP3.39
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The IUPAC name of 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid (CID 19791583) is 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=S)c2c(F)c(Cl)ccc2[nH]1.
What is the InChIKey of 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The InChIKey is FYXUDSHWKOQRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNO2S/c11-4-1-2-5-8(9(4)12)7(16)3-6(13-5)10(14)15/h1-3H,(H,13,16)(H,14,15).
What are the key properties of 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid has a molecular weight of 257.67 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-4-sulfanylidene-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 19791583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).