3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole

C12H9FN2S — CID 91064866

IUPAC3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole
SMILESFc1cccc(N2SNc3ccccc32)c1
InChIInChI=1S/C12H9FN2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-16-15/h1-8,14H
InChIKeyUXRLJIUTIVODMY-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.95
Rot. Bonds1

About 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole

3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole (PubChem CID 91064866) has the molecular formula C12H9FN2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole
PubChem CID91064866
Molecular FormulaC12H9FN2S
Molecular Weight232.28 g/mol
Exact Mass232.05
IUPAC Name3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole
SMILESFc1cccc(N2SNc3ccccc32)c1
InChIInChI=1S/C12H9FN2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-16-15/h1-8,14H
InChIKeyUXRLJIUTIVODMY-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.95
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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Related Compounds

3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole
CID 91107989
3-(3-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68896474
1,3-difluorobenzene;1,4-difluorobenzene
CID 159873588
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670
1,3-difluorobenzene;methanol
CID 144994633
1,3-difluorobenzene;sulfuryl dichloride
CID 87166886
3-(3-fluorophenyl)-1'-methylspiro[1H-quinazoline-4,2'-quinoline]-2-one
CID 159791421
3-(3-fluorophenyl)-4-methyl-1H-imidazol-2-one
CID 81446269
4-(3-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine
CID 117007423
2-(3-fluorophenyl)-1H-pyrazol-5-one
CID 54178318
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
1-(3-fluorophenyl)-2H-indazol-3-one
CID 122394958

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole?
The IUPAC name of 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole (CID 91064866) is 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole is Fc1cccc(N2SNc3ccccc32)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole?
The InChIKey is UXRLJIUTIVODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-16-15/h1-8,14H.
What are the key properties of 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole?
3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole has a molecular weight of 232.28 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole is sourced from PubChem (CID 91064866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).