5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole

C12H7FN2S2 — CID 158170091

IUPAC5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESFc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H7FN2S2/c13-8-1-3-9(4-2-8)16-10-5-6-11-12(7-10)15-17-14-11/h1-7H
InChIKeyFXIPGVLDTWTORG-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.98
Rot. Bonds2

About 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole

5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole (PubChem CID 158170091) has the molecular formula C12H7FN2S2 and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
PubChem CID158170091
Molecular FormulaC12H7FN2S2
Molecular Weight262.33 g/mol
Exact Mass262.00
IUPAC Name5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESFc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H7FN2S2/c13-8-1-3-9(4-2-8)16-10-5-6-11-12(7-10)15-17-14-11/h1-7H
InChIKeyFXIPGVLDTWTORG-UHFFFAOYSA-N
XLogP3.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
CID 797935
2,1,3-Benzothiadiazole-5,6-dithiol
CID 136186367
[1,3]Dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione
CID 139252397
2-(2,1,3-Benzothiadiazol-5-ylsulfanyl)aniline
CID 158064802
5-(2-Methylphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 158697635
4-(2,1,3-Benzothiadiazol-5-ylsulfanyl)aniline
CID 160056959
5-(4-Methylphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 160187458
5-Phenylsulfanyl-2,1,3-benzothiadiazole
CID 160589447
5-Benzylsulfanyl-2,1,3-benzothiadiazole
CID 161635826
5-(4-Chlorophenyl)sulfanyl-2,1,3-benzothiadiazole
CID 166444702
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
CID 797932
5-(4-Nitrophenyl)sulfanyl-2,1,3-benzothiadiazole
CID 166441499

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole (CID 158170091) is 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole is Fc1ccc(Sc2ccc3nsnc3c2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole?
The InChIKey is FXIPGVLDTWTORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2S2/c13-8-1-3-9(4-2-8)16-10-5-6-11-12(7-10)15-17-14-11/h1-7H.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole?
5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole has a molecular weight of 262.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 158170091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).