5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C14H10F6O4S2 — CID 87197724

IUPAC5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESFC(F)(F)COc1csc(-c2scc3c2OCCO3)c1OCC(F)(F)F
InChIInChI=1S/C14H10F6O4S2/c15-13(16,17)5-23-8-4-26-12(10(8)24-6-14(18,19)20)11-9-7(3-25-11)21-1-2-22-9/h3-4H,1-2,5-6H2
InChIKeyQMRXHXSFDODCCF-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.13
Rot. Bonds5

About 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 87197724) has the molecular formula C14H10F6O4S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID87197724
Molecular FormulaC14H10F6O4S2
Molecular Weight420.35 g/mol
Exact Mass419.99
IUPAC Name5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESFC(F)(F)COc1csc(-c2scc3c2OCCO3)c1OCC(F)(F)F
InChIInChI=1S/C14H10F6O4S2/c15-13(16,17)5-23-8-4-26-12(10(8)24-6-14(18,19)20)11-9-7(3-25-11)21-1-2-22-9/h3-4H,1-2,5-6H2
InChIKeyQMRXHXSFDODCCF-UHFFFAOYSA-N
XLogP5.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 87197724) is 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is FC(F)(F)COc1csc(-c2scc3c2OCCO3)c1OCC(F)(F)F.
What is the InChIKey of 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is QMRXHXSFDODCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O4S2/c15-13(16,17)5-23-8-4-26-12(10(8)24-6-14(18,19)20)11-9-7(3-25-11)21-1-2-22-9/h3-4H,1-2,5-6H2.
What are the key properties of 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 420.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 87197724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).