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

C14H10F6O4S2 — CID 87527145

IUPAC3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESFC(F)(F)COc1csc(C2COc3cscc3O2)c1OCC(F)(F)F
InChIInChI=1S/C14H10F6O4S2/c15-13(16,17)5-22-10-4-26-12(11(10)23-6-14(18,19)20)7-1-21-8-2-25-3-9(8)24-7/h2-4,7H,1,5-6H2
InChIKeyCDOSFZOWENBJRN-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.20
Rot. Bonds5

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

3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 87527145) has the molecular formula C14H10F6O4S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID87527145
Molecular FormulaC14H10F6O4S2
Molecular Weight420.35 g/mol
Exact Mass419.99
IUPAC Name3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESFC(F)(F)COc1csc(C2COc3cscc3O2)c1OCC(F)(F)F
InChIInChI=1S/C14H10F6O4S2/c15-13(16,17)5-22-10-4-26-12(11(10)23-6-14(18,19)20)7-1-21-8-2-25-3-9(8)24-7/h2-4,7H,1,5-6H2
InChIKeyCDOSFZOWENBJRN-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 87527145) is 3-[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 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is FC(F)(F)COc1csc(C2COc3cscc3O2)c1OCC(F)(F)F.
What is the InChIKey of 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is CDOSFZOWENBJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O4S2/c15-13(16,17)5-22-10-4-26-12(11(10)23-6-14(18,19)20)7-1-21-8-2-25-3-9(8)24-7/h2-4,7H,1,5-6H2.
What are the key properties of 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
3-[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 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(2,2,2-trifluoroethoxy)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 87527145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).