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

C14H19FOS2 — CID 135085915

IUPAC1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1sc2c(c1F)CSC2
InChIInChI=1S/C14H19FOS2/c1-2-3-4-5-6-7-11(16)14-13(15)10-8-17-9-12(10)18-14/h2-9H2,1H3
InChIKeyQHCVUGJZMOVAGV-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.18
Rot. Bonds7

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

1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one (PubChem CID 135085915) has the molecular formula C14H19FOS2 and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one
PubChem CID135085915
Molecular FormulaC14H19FOS2
Molecular Weight286.44 g/mol
Exact Mass286.09
IUPAC Name1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1sc2c(c1F)CSC2
InChIInChI=1S/C14H19FOS2/c1-2-3-4-5-6-7-11(16)14-13(15)10-8-17-9-12(10)18-14/h2-9H2,1H3
InChIKeyQHCVUGJZMOVAGV-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
The IUPAC name of 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one (CID 135085915) is 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one.
What is the SMILES notation for 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
The canonical SMILES for 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one is CCCCCCCC(=O)c1sc2c(c1F)CSC2.
What is the InChIKey of 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
The InChIKey is QHCVUGJZMOVAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS2/c1-2-3-4-5-6-7-11(16)14-13(15)10-8-17-9-12(10)18-14/h2-9H2,1H3.
What are the key properties of 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one has a molecular weight of 286.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4,6-dihydrothieno[3,4-b]thiophen-2-yl)octan-1-one is sourced from PubChem (CID 135085915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).