2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one

C14H19FOS2 — CID 86692648

IUPAC2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)c1sc2c(c1F)CSC2
InChIInChI=1S/C14H19FOS2/c1-3-5-6-9(4-2)13(16)14-12(15)10-7-17-8-11(10)18-14/h9H,3-8H2,1-2H3
InChIKeyQQNSIYTUMJTQJP-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.03
Rot. Bonds6

About 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one

2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one (PubChem CID 86692648) has the molecular formula C14H19FOS2 and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one
PubChem CID86692648
Molecular FormulaC14H19FOS2
Molecular Weight286.44 g/mol
Exact Mass286.09
IUPAC Name2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)c1sc2c(c1F)CSC2
InChIInChI=1S/C14H19FOS2/c1-3-5-6-9(4-2)13(16)14-12(15)10-7-17-8-11(10)18-14/h9H,3-8H2,1-2H3
InChIKeyQQNSIYTUMJTQJP-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one?
The IUPAC name of 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one (CID 86692648) is 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one.
What is the SMILES notation for 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one?
The canonical SMILES for 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one is CCCCC(CC)C(=O)c1sc2c(c1F)CSC2.
What is the InChIKey of 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one?
The InChIKey is QQNSIYTUMJTQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS2/c1-3-5-6-9(4-2)13(16)14-12(15)10-7-17-8-11(10)18-14/h9H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one?
2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one has a molecular weight of 286.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)hexan-1-one is sourced from PubChem (CID 86692648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).