1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one

C14H11FOS — CID 105127502

IUPAC1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H11FOS/c1-2-3-4-5-12(16)14-9-10-8-11(15)6-7-13(10)17-14/h1,6-9H,3-5H2
InChIKeyVAKCNVGZZNCYOM-UHFFFAOYSA-N
MW246.31 g/mol
LogP4.03
Rot. Bonds4

About 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one

1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one (PubChem CID 105127502) has the molecular formula C14H11FOS and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one
PubChem CID105127502
Molecular FormulaC14H11FOS
Molecular Weight246.31 g/mol
Exact Mass246.05
IUPAC Name1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H11FOS/c1-2-3-4-5-12(16)14-9-10-8-11(15)6-7-13(10)17-14/h1,6-9H,3-5H2
InChIKeyVAKCNVGZZNCYOM-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one (CID 105127502) is 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one is C#CCCCC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one?
The InChIKey is VAKCNVGZZNCYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FOS/c1-2-3-4-5-12(16)14-9-10-8-11(15)6-7-13(10)17-14/h1,6-9H,3-5H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one?
1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one has a molecular weight of 246.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one is sourced from PubChem (CID 105127502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).