4-ethynyl-2,1,3-benzothiadiazole

C8H4N2S — CID 59560500

IUPAC4-ethynyl-2,1,3-benzothiadiazole
SMILESC#Cc1cccc2nsnc12
InChIInChI=1S/C8H4N2S/c1-2-6-4-3-5-7-8(6)10-11-9-7/h1,3-5H
InChIKeyRECNVYYEGBVTCZ-UHFFFAOYSA-N
MW160.20 g/mol
LogP1.67
Rot. Bonds

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

4-ethynyl-2,1,3-benzothiadiazole (PubChem CID 59560500) has the molecular formula C8H4N2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 4-ethynyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-ethynyl-2,1,3-benzothiadiazole
PubChem CID59560500
Molecular FormulaC8H4N2S
Molecular Weight160.20 g/mol
Exact Mass160.01
IUPAC Name4-ethynyl-2,1,3-benzothiadiazole
SMILESC#Cc1cccc2nsnc12
InChIInChI=1S/C8H4N2S/c1-2-6-4-3-5-7-8(6)10-11-9-7/h1,3-5H
InChIKeyRECNVYYEGBVTCZ-UHFFFAOYSA-N
XLogP1.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 51.67
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-ethynyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-ethynyl-2,1,3-benzothiadiazole (CID 59560500) is 4-ethynyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-ethynyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-ethynyl-2,1,3-benzothiadiazole is C#Cc1cccc2nsnc12.
What is the InChIKey of 4-ethynyl-2,1,3-benzothiadiazole?
The InChIKey is RECNVYYEGBVTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S/c1-2-6-4-3-5-7-8(6)10-11-9-7/h1,3-5H.
What are the key properties of 4-ethynyl-2,1,3-benzothiadiazole?
4-ethynyl-2,1,3-benzothiadiazole has a molecular weight of 160.20 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 59560500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).