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

C12H7F3O2S — CID 2919036

IUPAC2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESO=c1oc2ccccc2c2c1SC(C(F)(F)F)C2
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)9-5-7-6-3-1-2-4-8(6)17-11(16)10(7)18-9/h1-4,9H,5H2
InChIKeyKFCJIZORNFTGBV-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.37
Rot. Bonds

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

2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (PubChem CID 2919036) has the molecular formula C12H7F3O2S and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
PubChem CID2919036
Molecular FormulaC12H7F3O2S
Molecular Weight272.25 g/mol
Exact Mass272.01
IUPAC Name2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESO=c1oc2ccccc2c2c1SC(C(F)(F)F)C2
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)9-5-7-6-3-1-2-4-8(6)17-11(16)10(7)18-9/h1-4,9H,5H2
InChIKeyKFCJIZORNFTGBV-UHFFFAOYSA-N
XLogP3.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The IUPAC name of 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (CID 2919036) is 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The canonical SMILES for 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is O=c1oc2ccccc2c2c1SC(C(F)(F)F)C2.
What is the InChIKey of 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The InChIKey is KFCJIZORNFTGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O2S/c13-12(14,15)9-5-7-6-3-1-2-4-8(6)17-11(16)10(7)18-9/h1-4,9H,5H2.
What are the key properties of 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one has a molecular weight of 272.25 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is sourced from PubChem (CID 2919036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).