4,5-diethynyl-1,2,3-benzothiadiazole

C10H4N2S — CID 132993019

IUPAC4,5-diethynyl-1,2,3-benzothiadiazole
SMILESC#Cc1ccc2snnc2c1C#C
InChIInChI=1S/C10H4N2S/c1-3-7-5-6-9-10(8(7)4-2)11-12-13-9/h1-2,5-6H
InChIKeyGYDZWPUTFOKITA-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.65
Rot. Bonds

About 4,5-diethynyl-1,2,3-benzothiadiazole

4,5-diethynyl-1,2,3-benzothiadiazole (PubChem CID 132993019) has the molecular formula C10H4N2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4,5-diethynyl-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4,5-diethynyl-1,2,3-benzothiadiazole
PubChem CID132993019
Molecular FormulaC10H4N2S
Molecular Weight184.22 g/mol
Exact Mass184.01
IUPAC Name4,5-diethynyl-1,2,3-benzothiadiazole
SMILESC#Cc1ccc2snnc2c1C#C
InChIInChI=1S/C10H4N2S/c1-3-7-5-6-9-10(8(7)4-2)11-12-13-9/h1-2,5-6H
InChIKeyGYDZWPUTFOKITA-UHFFFAOYSA-N
XLogP1.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-1,2,3-benzothiadiazole?
The IUPAC name of 4,5-diethynyl-1,2,3-benzothiadiazole (CID 132993019) is 4,5-diethynyl-1,2,3-benzothiadiazole.
What is the SMILES notation for 4,5-diethynyl-1,2,3-benzothiadiazole?
The canonical SMILES for 4,5-diethynyl-1,2,3-benzothiadiazole is C#Cc1ccc2snnc2c1C#C.
What is the InChIKey of 4,5-diethynyl-1,2,3-benzothiadiazole?
The InChIKey is GYDZWPUTFOKITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2S/c1-3-7-5-6-9-10(8(7)4-2)11-12-13-9/h1-2,5-6H.
What are the key properties of 4,5-diethynyl-1,2,3-benzothiadiazole?
4,5-diethynyl-1,2,3-benzothiadiazole has a molecular weight of 184.22 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,2,3-benzothiadiazole is sourced from PubChem (CID 132993019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).