2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate

C8H8N4O3S2 — CID 146571710

IUPAC2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate
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
InChIKeyFPGDXWMUQAVJIK-UHFFFAOYSA-N
MW272.31 g/mol
LogP-0.57
Rot. Bonds4

About 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate

2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate (PubChem CID 146571710) has the molecular formula C8H8N4O3S2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate.

Molecular Properties

Compound Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate
PubChem CID146571710
Molecular FormulaC8H8N4O3S2
Molecular Weight272.31 g/mol
Exact Mass272.00
IUPAC Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate
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
InChIKeyFPGDXWMUQAVJIK-UHFFFAOYSA-N
XLogP-0.57
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)ethanesulfonate?
The IUPAC name of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate (CID 146571710) is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate.
What is the SMILES notation for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate?
The canonical SMILES for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate is O=S(=O)([O-])CC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate?
The InChIKey is FPGDXWMUQAVJIK-UHFFFAOYSA-N. 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.
What are the key properties of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate?
2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate has a molecular weight of 272.31 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate is sourced from PubChem (CID 146571710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).