7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one

C12H9F3O3S — CID 67593801

IUPAC7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one
SMILESCOc1ccc2c(c1)CSC(C(=O)C(F)(F)F)C2=O
InChIInChI=1S/C12H9F3O3S/c1-18-7-2-3-8-6(4-7)5-19-10(9(8)16)11(17)12(13,14)15/h2-4,10H,5H2,1H3
InChIKeyMGZHDVMQAIMHTF-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.62
Rot. Bonds2

About 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one

7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one (PubChem CID 67593801) has the molecular formula C12H9F3O3S and a molecular weight of 290.26 g/mol. Its IUPAC name is 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one.

Molecular Properties

Compound Name7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one
PubChem CID67593801
Molecular FormulaC12H9F3O3S
Molecular Weight290.26 g/mol
Exact Mass290.02
IUPAC Name7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one
SMILESCOc1ccc2c(c1)CSC(C(=O)C(F)(F)F)C2=O
InChIInChI=1S/C12H9F3O3S/c1-18-7-2-3-8-6(4-7)5-19-10(9(8)16)11(17)12(13,14)15/h2-4,10H,5H2,1H3
InChIKeyMGZHDVMQAIMHTF-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.62
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 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one?
The IUPAC name of 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one (CID 67593801) is 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one.
What is the SMILES notation for 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one?
The canonical SMILES for 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one is COc1ccc2c(c1)CSC(C(=O)C(F)(F)F)C2=O.
What is the InChIKey of 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one?
The InChIKey is MGZHDVMQAIMHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3S/c1-18-7-2-3-8-6(4-7)5-19-10(9(8)16)11(17)12(13,14)15/h2-4,10H,5H2,1H3.
What are the key properties of 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one?
7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one has a molecular weight of 290.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(2,2,2-trifluoroacetyl)-1H-isothiochromen-4-one is sourced from PubChem (CID 67593801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).