6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole

C6H5FN2S — CID 148770660

IUPAC6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole
SMILESFC1=CC2NSN=C2C=C1
InChIInChI=1S/C6H5FN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3,6,9H
InChIKeyOIILENSOUAVXLR-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.39
Rot. Bonds

About 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole

6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole (PubChem CID 148770660) has the molecular formula C6H5FN2S and a molecular weight of 156.19 g/mol. Its IUPAC name is 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole
PubChem CID148770660
Molecular FormulaC6H5FN2S
Molecular Weight156.19 g/mol
Exact Mass156.02
IUPAC Name6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole
SMILESFC1=CC2NSN=C2C=C1
InChIInChI=1S/C6H5FN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3,6,9H
InChIKeyOIILENSOUAVXLR-UHFFFAOYSA-N
XLogP1.39
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole?
The IUPAC name of 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole (CID 148770660) is 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole.
What is the SMILES notation for 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole?
The canonical SMILES for 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole is FC1=CC2NSN=C2C=C1.
What is the InChIKey of 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole?
The InChIKey is OIILENSOUAVXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3,6,9H.
What are the key properties of 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole?
6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole has a molecular weight of 156.19 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,7a-dihydro-2,1,3-benzothiadiazole is sourced from PubChem (CID 148770660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).