2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium

C14H12FNO3S — CID 47124494

IUPAC2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C14H12FNO3S/c15-12-5-10-7-18-9-19-14(10)11(6-12)8-20-13-3-1-2-4-16(13)17/h1-6H,7-9H2
InChIKeyYXYOLFLPFSDEBR-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.62
Rot. Bonds3

About 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 47124494) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID47124494
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C14H12FNO3S/c15-12-5-10-7-18-9-19-14(10)11(6-12)8-20-13-3-1-2-4-16(13)17/h1-6H,7-9H2
InChIKeyYXYOLFLPFSDEBR-UHFFFAOYSA-N
XLogP2.62
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium (CID 47124494) is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium is [O-][n+]1ccccc1SCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is YXYOLFLPFSDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-12-5-10-7-18-9-19-14(10)11(6-12)8-20-13-3-1-2-4-16(13)17/h1-6H,7-9H2.
What are the key properties of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 293.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 47124494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).