2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone

C13H15FO3S — CID 59245322

IUPAC2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
SMILESCS(C)(=O)=CC(=O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C13H15FO3S/c1-18(2,16)8-11(15)13-5-3-9-7-10(14)4-6-12(9)17-13/h4,6-8,13H,3,5H2,1-2H3
InChIKeyOKWWCLVRMFATBT-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.43
Rot. Bonds2

About 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone

2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone (PubChem CID 59245322) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone.

Molecular Properties

Compound Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
PubChem CID59245322
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
SMILESCS(C)(=O)=CC(=O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C13H15FO3S/c1-18(2,16)8-11(15)13-5-3-9-7-10(14)4-6-12(9)17-13/h4,6-8,13H,3,5H2,1-2H3
InChIKeyOKWWCLVRMFATBT-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone?
The IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone (CID 59245322) is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone.
What is the SMILES notation for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone?
The canonical SMILES for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone is CS(C)(=O)=CC(=O)C1CCc2cc(F)ccc2O1.
What is the InChIKey of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone?
The InChIKey is OKWWCLVRMFATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-18(2,16)8-11(15)13-5-3-9-7-10(14)4-6-12(9)17-13/h4,6-8,13H,3,5H2,1-2H3.
What are the key properties of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone?
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone has a molecular weight of 270.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone is sourced from PubChem (CID 59245322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).