6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid

C10H9FO4S — CID 84704436

IUPAC6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C10H9FO4S/c11-6-1-2-9-8(5-6)7(10(12)13)3-4-16(9,14)15/h1-2,5,7H,3-4H2,(H,12,13)
InChIKeyGLMNVGNBLLCCIM-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.17
Rot. Bonds1

About 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid

6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid (PubChem CID 84704436) has the molecular formula C10H9FO4S and a molecular weight of 244.24 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
PubChem CID84704436
Molecular FormulaC10H9FO4S
Molecular Weight244.24 g/mol
Exact Mass244.02
IUPAC Name6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C10H9FO4S/c11-6-1-2-9-8(5-6)7(10(12)13)3-4-16(9,14)15/h1-2,5,7H,3-4H2,(H,12,13)
InChIKeyGLMNVGNBLLCCIM-UHFFFAOYSA-N
XLogP1.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 28947359
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2,2-dimethylpropanamide
CID 104925276
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol
CID 62360131
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202013
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
CID 66175877
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)piperidin-1-amine
CID 83006782
(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
CID 104980580
6-fluoro-N-(4-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440318
N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 63842929
4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 118329340
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80714876

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
The IUPAC name of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid (CID 84704436) is 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
The canonical SMILES for 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid is O=C(O)C1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
The InChIKey is GLMNVGNBLLCCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4S/c11-6-1-2-9-8(5-6)7(10(12)13)3-4-16(9,14)15/h1-2,5,7H,3-4H2,(H,12,13).
What are the key properties of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid has a molecular weight of 244.24 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid is sourced from PubChem (CID 84704436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).