2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene

C16H10F6O2S3 — CID 86228432

IUPAC2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene
SMILESFC(F)(F)COc1c(-c2cccs2)sc(-c2cccs2)c1OCC(F)(F)F
InChIInChI=1S/C16H10F6O2S3/c17-15(18,19)7-23-11-12(24-8-16(20,21)22)14(10-4-2-6-26-10)27-13(11)9-3-1-5-25-9/h1-6H,7-8H2
InChIKeyOBRFXRUYOIAUKW-UHFFFAOYSA-N
MW444.44 g/mol
LogP7.09
Rot. Bonds6

About 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene

2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene (PubChem CID 86228432) has the molecular formula C16H10F6O2S3 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene.

Molecular Properties

Compound Name2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene
PubChem CID86228432
Molecular FormulaC16H10F6O2S3
Molecular Weight444.44 g/mol
Exact Mass443.97
IUPAC Name2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene
SMILESFC(F)(F)COc1c(-c2cccs2)sc(-c2cccs2)c1OCC(F)(F)F
InChIInChI=1S/C16H10F6O2S3/c17-15(18,19)7-23-11-12(24-8-16(20,21)22)14(10-4-2-6-26-10)27-13(11)9-3-1-5-25-9/h1-6H,7-8H2
InChIKeyOBRFXRUYOIAUKW-UHFFFAOYSA-N
XLogP7.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene?
The IUPAC name of 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene (CID 86228432) is 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene.
What is the SMILES notation for 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene?
The canonical SMILES for 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene is FC(F)(F)COc1c(-c2cccs2)sc(-c2cccs2)c1OCC(F)(F)F.
What is the InChIKey of 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene?
The InChIKey is OBRFXRUYOIAUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2S3/c17-15(18,19)7-23-11-12(24-8-16(20,21)22)14(10-4-2-6-26-10)27-13(11)9-3-1-5-25-9/h1-6H,7-8H2.
What are the key properties of 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene?
2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene has a molecular weight of 444.44 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dithiophen-2-yl-3,4-bis(2,2,2-trifluoroethoxy)thiophene is sourced from PubChem (CID 86228432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).