7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one

C8H7FOS — CID 90645958

IUPAC7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCC(F)c2sccc21
InChIInChI=1S/C8H7FOS/c9-6-1-2-7(10)5-3-4-11-8(5)6/h3-4,6H,1-2H2
InChIKeyVQKQKZJSKRHYTG-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.74
Rot. Bonds

About 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one

7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 90645958) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID90645958
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCC(F)c2sccc21
InChIInChI=1S/C8H7FOS/c9-6-1-2-7(10)5-3-4-11-8(5)6/h3-4,6H,1-2H2
InChIKeyVQKQKZJSKRHYTG-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one (CID 90645958) is 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1CCC(F)c2sccc21.
What is the InChIKey of 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is VQKQKZJSKRHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c9-6-1-2-7(10)5-3-4-11-8(5)6/h3-4,6H,1-2H2.
What are the key properties of 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one?
7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 170.21 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 90645958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).