1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one

C11H5FOS — CID 114978567

IUPAC1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H5FOS/c1-2-9(13)11-5-7-3-4-8(12)6-10(7)14-11/h1,3-6H
InChIKeyATUGUHGUFTWRCR-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.86
Rot. Bonds1

About 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one

1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one (PubChem CID 114978567) has the molecular formula C11H5FOS and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
PubChem CID114978567
Molecular FormulaC11H5FOS
Molecular Weight204.22 g/mol
Exact Mass204.00
IUPAC Name1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H5FOS/c1-2-9(13)11-5-7-3-4-8(12)6-10(7)14-11/h1,3-6H
InChIKeyATUGUHGUFTWRCR-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyano-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104871
2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 79076647
6-fluoro-1-benzothiophene-2-carbonyl azide
CID 81105011
1-(5-fluoro-1-benzothiophen-2-yl)but-3-yn-1-one
CID 105076300
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 115788013
6-fluoro-N-propyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 78970566
6-fluoro-N-hex-5-yn-3-yl-1-benzothiophene-2-carboxamide
CID 115647228
(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone
CID 114975116
N,N-diethyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 78911895
(4,5-dibromothiophen-2-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105215
4,4,4-trifluoro-1-(6-fluoro-1-benzothiophen-2-yl)butan-1-one
CID 114976566
N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 78915934

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one (CID 114978567) is 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one is C#CC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one?
The InChIKey is ATUGUHGUFTWRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5FOS/c1-2-9(13)11-5-7-3-4-8(12)6-10(7)14-11/h1,3-6H.
What are the key properties of 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one?
1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one has a molecular weight of 204.22 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 114978567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).