5-phenylthiadiazol-3-ium

C8H7N2S+ — CID 173263194

IUPAC5-phenylthiadiazol-3-ium
SMILESc1ccc(-c2c[nH+]ns2)cc1
InChIInChI=1S/C8H6N2S/c1-2-4-7(5-3-1)8-6-9-10-11-8/h1-6H/p+1
InChIKeyMXTVVTVVBOYKCU-UHFFFAOYSA-O
MW163.22 g/mol
LogP1.62
Rot. Bonds1

About 5-phenylthiadiazol-3-ium

5-phenylthiadiazol-3-ium (PubChem CID 173263194) has the molecular formula C8H7N2S+ and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-phenylthiadiazol-3-ium.

Molecular Properties

Compound Name5-phenylthiadiazol-3-ium
PubChem CID173263194
Molecular FormulaC8H7N2S+
Molecular Weight163.22 g/mol
Exact Mass163.03
IUPAC Name5-phenylthiadiazol-3-ium
SMILESc1ccc(-c2c[nH+]ns2)cc1
InChIInChI=1S/C8H6N2S/c1-2-4-7(5-3-1)8-6-9-10-11-8/h1-6H/p+1
InChIKeyMXTVVTVVBOYKCU-UHFFFAOYSA-O
XLogP1.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenylthiadiazol-3-ium?
The IUPAC name of 5-phenylthiadiazol-3-ium (CID 173263194) is 5-phenylthiadiazol-3-ium.
What is the SMILES notation for 5-phenylthiadiazol-3-ium?
The canonical SMILES for 5-phenylthiadiazol-3-ium is c1ccc(-c2c[nH+]ns2)cc1.
What is the InChIKey of 5-phenylthiadiazol-3-ium?
The InChIKey is MXTVVTVVBOYKCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6N2S/c1-2-4-7(5-3-1)8-6-9-10-11-8/h1-6H/p+1.
What are the key properties of 5-phenylthiadiazol-3-ium?
5-phenylthiadiazol-3-ium has a molecular weight of 163.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylthiadiazol-3-ium is sourced from PubChem (CID 173263194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).