3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole

C13H11FN2S — CID 90985658

IUPAC3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole
SMILESCc1ccc(N2SNc3ccccc32)c(F)c1
InChIInChI=1S/C13H11FN2S/c1-9-6-7-12(10(14)8-9)16-13-5-3-2-4-11(13)15-17-16/h2-8,15H,1H3
InChIKeyQXFFKMIHVMVGDW-UHFFFAOYSA-N
MW246.31 g/mol
LogP4.26
Rot. Bonds1

About 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole

3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole (PubChem CID 90985658) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole
PubChem CID90985658
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole
SMILESCc1ccc(N2SNc3ccccc32)c(F)c1
InChIInChI=1S/C13H11FN2S/c1-9-6-7-12(10(14)8-9)16-13-5-3-2-4-11(13)15-17-16/h2-8,15H,1H3
InChIKeyQXFFKMIHVMVGDW-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.26
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-fluorophenyl)-1H-2,1,3-benzothiadiazole
CID 91064866
1-(2-fluoro-4-methylphenyl)pyrrole
CID 19759552
2,5-dimethyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 118245594
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene
CID 159574523
1,8-difluoro-9-(2-fluoro-4-methylphenyl)-3,6-dimethylcarbazole
CID 146656332
4-(2-fluoro-4-methylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 79764947
1-(2-fluoro-4-methylphenyl)-2-(2-fluorophenyl)hydrazine
CID 174805007
2-fluoro-1-(2-fluorophenyl)-4-methylbenzene
CID 46313956
1-(2-fluoro-4-methylphenyl)-3-methyl-3-phenylpiperazine
CID 64924832
3-methyl-1H-benzo[f][2,1,3]benzothiadiazole
CID 57208382

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole (CID 90985658) is 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole is Cc1ccc(N2SNc3ccccc32)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole?
The InChIKey is QXFFKMIHVMVGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c1-9-6-7-12(10(14)8-9)16-13-5-3-2-4-11(13)15-17-16/h2-8,15H,1H3.
What are the key properties of 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole?
3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole has a molecular weight of 246.31 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole is sourced from PubChem (CID 90985658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).