methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate

C11H9FO3S — CID 22021867

IUPACmethyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)C1CSc2c(F)cccc2C1=O
InChIInChI=1S/C11H9FO3S/c1-15-11(14)7-5-16-10-6(9(7)13)3-2-4-8(10)12/h2-4,7H,5H2,1H3
InChIKeyAAZSEICNPSHJRD-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.90
Rot. Bonds1

About methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate

methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate (PubChem CID 22021867) has the molecular formula C11H9FO3S and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
PubChem CID22021867
Molecular FormulaC11H9FO3S
Molecular Weight240.25 g/mol
Exact Mass240.03
IUPAC Namemethyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)C1CSc2c(F)cccc2C1=O
InChIInChI=1S/C11H9FO3S/c1-15-11(14)7-5-16-10-6(9(7)13)3-2-4-8(10)12/h2-4,7H,5H2,1H3
InChIKeyAAZSEICNPSHJRD-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
The IUPAC name of methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate (CID 22021867) is methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate.
What is the SMILES notation for methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
The canonical SMILES for methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate is COC(=O)C1CSc2c(F)cccc2C1=O.
What is the InChIKey of methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
The InChIKey is AAZSEICNPSHJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO3S/c1-15-11(14)7-5-16-10-6(9(7)13)3-2-4-8(10)12/h2-4,7H,5H2,1H3.
What are the key properties of methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate is sourced from PubChem (CID 22021867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).