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

C14H10F6O2S2 — CID 123339187

IUPAC7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCc1sc(-c2sc(C)c(C(F)(F)F)c2C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C14H10F6O2S2/c1-5-7(13(15,16)17)8(14(18,19)20)11(23-5)12-10-9(6(2)24-12)21-3-4-22-10/h3-4H2,1-2H3
InChIKeyXDPWSCHOWRLNFM-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.90
Rot. Bonds1

About 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 123339187) has the molecular formula C14H10F6O2S2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID123339187
Molecular FormulaC14H10F6O2S2
Molecular Weight388.35 g/mol
Exact Mass388.00
IUPAC Name7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCc1sc(-c2sc(C)c(C(F)(F)F)c2C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C14H10F6O2S2/c1-5-7(13(15,16)17)8(14(18,19)20)11(23-5)12-10-9(6(2)24-12)21-3-4-22-10/h3-4H2,1-2H3
InChIKeyXDPWSCHOWRLNFM-UHFFFAOYSA-N
XLogP5.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 123339187) is 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is Cc1sc(-c2sc(C)c(C(F)(F)F)c2C(F)(F)F)c2c1OCCO2.
What is the InChIKey of 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is XDPWSCHOWRLNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O2S2/c1-5-7(13(15,16)17)8(14(18,19)20)11(23-5)12-10-9(6(2)24-12)21-3-4-22-10/h3-4H2,1-2H3.
What are the key properties of 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 388.35 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 123339187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).