7-fluoro-3H-1-benzothiophen-2-one

C8H5FOS — CID 82374189

IUPAC7-fluoro-3H-1-benzothiophen-2-one
SMILESO=C1Cc2cccc(F)c2S1
InChIInChI=1S/C8H5FOS/c9-6-3-1-2-5-4-7(10)11-8(5)6/h1-3H,4H2
InChIKeyWSYZJFDZDZTENY-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.00
Rot. Bonds

About 7-fluoro-3H-1-benzothiophen-2-one

7-fluoro-3H-1-benzothiophen-2-one (PubChem CID 82374189) has the molecular formula C8H5FOS and a molecular weight of 168.19 g/mol. Its IUPAC name is 7-fluoro-3H-1-benzothiophen-2-one.

Molecular Properties

Compound Name7-fluoro-3H-1-benzothiophen-2-one
PubChem CID82374189
Molecular FormulaC8H5FOS
Molecular Weight168.19 g/mol
Exact Mass168.00
IUPAC Name7-fluoro-3H-1-benzothiophen-2-one
SMILESO=C1Cc2cccc(F)c2S1
InChIInChI=1S/C8H5FOS/c9-6-3-1-2-5-4-7(10)11-8(5)6/h1-3H,4H2
InChIKeyWSYZJFDZDZTENY-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3H-1-benzothiophen-2-one?
The IUPAC name of 7-fluoro-3H-1-benzothiophen-2-one (CID 82374189) is 7-fluoro-3H-1-benzothiophen-2-one.
What is the SMILES notation for 7-fluoro-3H-1-benzothiophen-2-one?
The canonical SMILES for 7-fluoro-3H-1-benzothiophen-2-one is O=C1Cc2cccc(F)c2S1.
What is the InChIKey of 7-fluoro-3H-1-benzothiophen-2-one?
The InChIKey is WSYZJFDZDZTENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FOS/c9-6-3-1-2-5-4-7(10)11-8(5)6/h1-3H,4H2.
What are the key properties of 7-fluoro-3H-1-benzothiophen-2-one?
7-fluoro-3H-1-benzothiophen-2-one has a molecular weight of 168.19 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3H-1-benzothiophen-2-one is sourced from PubChem (CID 82374189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).