6-fluoro-1-benzothiophene-2,3-dione

C8H3FO2S — CID 12701105

IUPAC6-fluoro-1-benzothiophene-2,3-dione
SMILESO=C1Sc2cc(F)ccc2C1=O
InChIInChI=1S/C8H3FO2S/c9-4-1-2-5-6(3-4)12-8(11)7(5)10/h1-3H
InChIKeyTWLVZKYHFBFEEJ-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.64
Rot. Bonds

About 6-fluoro-1-benzothiophene-2,3-dione

6-fluoro-1-benzothiophene-2,3-dione (PubChem CID 12701105) has the molecular formula C8H3FO2S and a molecular weight of 182.17 g/mol. Its IUPAC name is 6-fluoro-1-benzothiophene-2,3-dione.

Molecular Properties

Compound Name6-fluoro-1-benzothiophene-2,3-dione
PubChem CID12701105
Molecular FormulaC8H3FO2S
Molecular Weight182.17 g/mol
Exact Mass181.98
IUPAC Name6-fluoro-1-benzothiophene-2,3-dione
SMILESO=C1Sc2cc(F)ccc2C1=O
InChIInChI=1S/C8H3FO2S/c9-4-1-2-5-6(3-4)12-8(11)7(5)10/h1-3H
InChIKeyTWLVZKYHFBFEEJ-UHFFFAOYSA-N
XLogP1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-benzothiophene-2,3-dione?
The IUPAC name of 6-fluoro-1-benzothiophene-2,3-dione (CID 12701105) is 6-fluoro-1-benzothiophene-2,3-dione.
What is the SMILES notation for 6-fluoro-1-benzothiophene-2,3-dione?
The canonical SMILES for 6-fluoro-1-benzothiophene-2,3-dione is O=C1Sc2cc(F)ccc2C1=O.
What is the InChIKey of 6-fluoro-1-benzothiophene-2,3-dione?
The InChIKey is TWLVZKYHFBFEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FO2S/c9-4-1-2-5-6(3-4)12-8(11)7(5)10/h1-3H.
What are the key properties of 6-fluoro-1-benzothiophene-2,3-dione?
6-fluoro-1-benzothiophene-2,3-dione has a molecular weight of 182.17 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-benzothiophene-2,3-dione is sourced from PubChem (CID 12701105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).