4-phenyl-2,1,3-benzothiadiazole

C12H8N2S — CID 67472755

IUPAC4-phenyl-2,1,3-benzothiadiazole
SMILESc1ccc(-c2cccc3nsnc23)cc1
InChIInChI=1S/C12H8N2S/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)14-15-13-11/h1-8H
InChIKeyHNSJUZIPURXZAA-UHFFFAOYSA-N
MW212.28 g/mol
LogP3.36
Rot. Bonds1

About 4-phenyl-2,1,3-benzothiadiazole

4-phenyl-2,1,3-benzothiadiazole (PubChem CID 67472755) has the molecular formula C12H8N2S and a molecular weight of 212.28 g/mol. Its IUPAC name is 4-phenyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-phenyl-2,1,3-benzothiadiazole
PubChem CID67472755
Molecular FormulaC12H8N2S
Molecular Weight212.28 g/mol
Exact Mass212.04
IUPAC Name4-phenyl-2,1,3-benzothiadiazole
SMILESc1ccc(-c2cccc3nsnc23)cc1
InChIInChI=1S/C12H8N2S/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)14-15-13-11/h1-8H
InChIKeyHNSJUZIPURXZAA-UHFFFAOYSA-N
XLogP3.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-phenyl-2,1,3-benzothiadiazole (CID 67472755) is 4-phenyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-phenyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-phenyl-2,1,3-benzothiadiazole is c1ccc(-c2cccc3nsnc23)cc1.
What is the InChIKey of 4-phenyl-2,1,3-benzothiadiazole?
The InChIKey is HNSJUZIPURXZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)14-15-13-11/h1-8H.
What are the key properties of 4-phenyl-2,1,3-benzothiadiazole?
4-phenyl-2,1,3-benzothiadiazole has a molecular weight of 212.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 67472755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).