5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one

C11H11FO2S — CID 82888216

IUPAC5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one
SMILESCOc1ccc(F)c2c1CSC(C)C2=O
InChIInChI=1S/C11H11FO2S/c1-6-11(13)10-7(5-15-6)9(14-2)4-3-8(10)12/h3-4,6H,5H2,1-2H3
InChIKeyQIPPOIBMSHMNLY-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.65
Rot. Bonds1

About 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one

5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one (PubChem CID 82888216) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one
PubChem CID82888216
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one
SMILESCOc1ccc(F)c2c1CSC(C)C2=O
InChIInChI=1S/C11H11FO2S/c1-6-11(13)10-7(5-15-6)9(14-2)4-3-8(10)12/h3-4,6H,5H2,1-2H3
InChIKeyQIPPOIBMSHMNLY-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one?
The IUPAC name of 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one (CID 82888216) is 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one.
What is the SMILES notation for 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one?
The canonical SMILES for 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one is COc1ccc(F)c2c1CSC(C)C2=O.
What is the InChIKey of 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one?
The InChIKey is QIPPOIBMSHMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S/c1-6-11(13)10-7(5-15-6)9(14-2)4-3-8(10)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one?
5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one has a molecular weight of 226.27 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82888216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).