3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C11H13F3O4S — CID 146492360

IUPAC3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCOCC1(COC(F)(F)F)COc2cscc2OC1
InChIInChI=1S/C11H13F3O4S/c1-15-4-10(7-18-11(12,13)14)5-16-8-2-19-3-9(8)17-6-10/h2-3H,4-7H2,1H3
InChIKeyDUXRYCPPKFZJKI-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.69
Rot. Bonds4

About 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 146492360) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID146492360
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCOCC1(COC(F)(F)F)COc2cscc2OC1
InChIInChI=1S/C11H13F3O4S/c1-15-4-10(7-18-11(12,13)14)5-16-8-2-19-3-9(8)17-6-10/h2-3H,4-7H2,1H3
InChIKeyDUXRYCPPKFZJKI-UHFFFAOYSA-N
XLogP2.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 146492360) is 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is COCC1(COC(F)(F)F)COc2cscc2OC1.
What is the InChIKey of 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is DUXRYCPPKFZJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4S/c1-15-4-10(7-18-11(12,13)14)5-16-8-2-19-3-9(8)17-6-10/h2-3H,4-7H2,1H3.
What are the key properties of 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 298.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-3-(trifluoromethoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 146492360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).