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

C14H21FOS2 — CID 118314874

IUPAC1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=C(F)C2CSCC2S1
InChIInChI=1S/C14H21FOS2/c1-2-3-4-5-6-7-11(16)14-13(15)10-8-17-9-12(10)18-14/h10,12H,2-9H2,1H3
InChIKeyHOLRMLTZUSTILN-UHFFFAOYSA-N
MW288.45 g/mol
LogP4.58
Rot. Bonds7

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

1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one (PubChem CID 118314874) has the molecular formula C14H21FOS2 and a molecular weight of 288.45 g/mol. Its IUPAC name is 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one
PubChem CID118314874
Molecular FormulaC14H21FOS2
Molecular Weight288.45 g/mol
Exact Mass288.10
IUPAC Name1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=C(F)C2CSCC2S1
InChIInChI=1S/C14H21FOS2/c1-2-3-4-5-6-7-11(16)14-13(15)10-8-17-9-12(10)18-14/h10,12H,2-9H2,1H3
InChIKeyHOLRMLTZUSTILN-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
The IUPAC name of 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one (CID 118314874) is 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one.
What is the SMILES notation for 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
The canonical SMILES for 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one is CCCCCCCC(=O)C1=C(F)C2CSCC2S1.
What is the InChIKey of 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
The InChIKey is HOLRMLTZUSTILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FOS2/c1-2-3-4-5-6-7-11(16)14-13(15)10-8-17-9-12(10)18-14/h10,12H,2-9H2,1H3.
What are the key properties of 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one?
1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one has a molecular weight of 288.45 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3a,4,6,6a-tetrahydrothieno[3,4-b]thiophen-2-yl)octan-1-one is sourced from PubChem (CID 118314874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).