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

C13H9F3O2S — CID 2919319

IUPAC8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESCc1ccc2oc(=O)c3c(c2c1)CC(C(F)(F)F)S3
InChIInChI=1S/C13H9F3O2S/c1-6-2-3-9-7(4-6)8-5-10(13(14,15)16)19-11(8)12(17)18-9/h2-4,10H,5H2,1H3
InChIKeyMQTDMBYZUFUOQV-UHFFFAOYSA-N
MW286.27 g/mol
LogP3.68
Rot. Bonds

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

8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (PubChem CID 2919319) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.

Molecular Properties

Compound Name8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
PubChem CID2919319
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESCc1ccc2oc(=O)c3c(c2c1)CC(C(F)(F)F)S3
InChIInChI=1S/C13H9F3O2S/c1-6-2-3-9-7(4-6)8-5-10(13(14,15)16)19-11(8)12(17)18-9/h2-4,10H,5H2,1H3
InChIKeyMQTDMBYZUFUOQV-UHFFFAOYSA-N
XLogP3.68
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 53.68
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 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The IUPAC name of 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (CID 2919319) is 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.
What is the SMILES notation for 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The canonical SMILES for 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is Cc1ccc2oc(=O)c3c(c2c1)CC(C(F)(F)F)S3.
What is the InChIKey of 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The InChIKey is MQTDMBYZUFUOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c1-6-2-3-9-7(4-6)8-5-10(13(14,15)16)19-11(8)12(17)18-9/h2-4,10H,5H2,1H3.
What are the key properties of 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one has a molecular weight of 286.27 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is sourced from PubChem (CID 2919319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).