6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one

C10H9FO2S — CID 61286450

IUPAC6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one
SMILESCC1CS(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C10H9FO2S/c1-6-5-14(13)9-3-2-7(11)4-8(9)10(6)12/h2-4,6H,5H2,1H3
InChIKeyLAIXHQCMAZCADB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.77
Rot. Bonds

About 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one

6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one (PubChem CID 61286450) has the molecular formula C10H9FO2S and a molecular weight of 212.24 g/mol. Its IUPAC name is 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one
PubChem CID61286450
Molecular FormulaC10H9FO2S
Molecular Weight212.24 g/mol
Exact Mass212.03
IUPAC Name6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one
SMILESCC1CS(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C10H9FO2S/c1-6-5-14(13)9-3-2-7(11)4-8(9)10(6)12/h2-4,6H,5H2,1H3
InChIKeyLAIXHQCMAZCADB-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one (CID 61286450) is 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one is CC1CS(=O)c2ccc(F)cc2C1=O.
What is the InChIKey of 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
The InChIKey is LAIXHQCMAZCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2S/c1-6-5-14(13)9-3-2-7(11)4-8(9)10(6)12/h2-4,6H,5H2,1H3.
What are the key properties of 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one has a molecular weight of 212.24 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-1-oxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 61286450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).