6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one

C8H7FOS — CID 69255369

IUPAC6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one
SMILESO=C1C=C(F)C=C2SCCC12
InChIInChI=1S/C8H7FOS/c9-5-3-7(10)6-1-2-11-8(6)4-5/h3-4,6H,1-2H2
InChIKeyOAHOVJDLQOPDNY-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.06
Rot. Bonds

About 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one

6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one (PubChem CID 69255369) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one.

Molecular Properties

Compound Name6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one
PubChem CID69255369
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one
SMILESO=C1C=C(F)C=C2SCCC12
InChIInChI=1S/C8H7FOS/c9-5-3-7(10)6-1-2-11-8(6)4-5/h3-4,6H,1-2H2
InChIKeyOAHOVJDLQOPDNY-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one?
The IUPAC name of 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one (CID 69255369) is 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one.
What is the SMILES notation for 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one?
The canonical SMILES for 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one is O=C1C=C(F)C=C2SCCC12.
What is the InChIKey of 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one?
The InChIKey is OAHOVJDLQOPDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c9-5-3-7(10)6-1-2-11-8(6)4-5/h3-4,6H,1-2H2.
What are the key properties of 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one?
6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one has a molecular weight of 170.21 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3a-dihydro-2H-1-benzothiophen-4-one is sourced from PubChem (CID 69255369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).