8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one

C13H9F3O3S — CID 3503712

IUPAC8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESCOc1ccc2oc(=O)c3c(c2c1)CC(C(F)(F)F)S3
InChIInChI=1S/C13H9F3O3S/c1-18-6-2-3-9-7(4-6)8-5-10(13(14,15)16)20-11(8)12(17)19-9/h2-4,10H,5H2,1H3
InChIKeyVKBZVOBWNVQIJM-UHFFFAOYSA-N
MW302.27 g/mol
LogP3.38
Rot. Bonds1

About 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one

8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (PubChem CID 3503712) has the molecular formula C13H9F3O3S and a molecular weight of 302.27 g/mol. Its IUPAC name is 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.

Molecular Properties

Compound Name8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
PubChem CID3503712
Molecular FormulaC13H9F3O3S
Molecular Weight302.27 g/mol
Exact Mass302.02
IUPAC Name8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESCOc1ccc2oc(=O)c3c(c2c1)CC(C(F)(F)F)S3
InChIInChI=1S/C13H9F3O3S/c1-18-6-2-3-9-7(4-6)8-5-10(13(14,15)16)20-11(8)12(17)19-9/h2-4,10H,5H2,1H3
InChIKeyVKBZVOBWNVQIJM-UHFFFAOYSA-N
XLogP3.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The IUPAC name of 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (CID 3503712) is 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.
What is the SMILES notation for 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The canonical SMILES for 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is COc1ccc2oc(=O)c3c(c2c1)CC(C(F)(F)F)S3.
What is the InChIKey of 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The InChIKey is VKBZVOBWNVQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3S/c1-18-6-2-3-9-7(4-6)8-5-10(13(14,15)16)20-11(8)12(17)19-9/h2-4,10H,5H2,1H3.
What are the key properties of 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one has a molecular weight of 302.27 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is sourced from PubChem (CID 3503712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).