2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid

C8H9N4O3S2+ — CID 146571711

IUPAC2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C8H8N4O3S2/c13-17(14,15)5-4-12-6-7(16-11-12)8-9-2-1-3-10-8/h1-3,6H,4-5H2/p+1
InChIKeyFPGDXWMUQAVJIK-UHFFFAOYSA-O
MW273.32 g/mol
LogP-0.22
Rot. Bonds4

About 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid

2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid (PubChem CID 146571711) has the molecular formula C8H9N4O3S2+ and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid
PubChem CID146571711
Molecular FormulaC8H9N4O3S2+
Molecular Weight273.32 g/mol
Exact Mass273.01
IUPAC Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C8H8N4O3S2/c13-17(14,15)5-4-12-6-7(16-11-12)8-9-2-1-3-10-8/h1-3,6H,4-5H2/p+1
InChIKeyFPGDXWMUQAVJIK-UHFFFAOYSA-O
XLogP-0.22
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid (CID 146571711) is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid is O=S(=O)(O)CC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid?
The InChIKey is FPGDXWMUQAVJIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N4O3S2/c13-17(14,15)5-4-12-6-7(16-11-12)8-9-2-1-3-10-8/h1-3,6H,4-5H2/p+1.
What are the key properties of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid?
2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid has a molecular weight of 273.32 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid is sourced from PubChem (CID 146571711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).