3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate

C9H10N4O3S2 — CID 146613899

IUPAC3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H10N4O3S2/c14-18(15,16)6-2-5-13-7-8(17-12-13)9-10-3-1-4-11-9/h1,3-4,7H,2,5-6H2
InChIKeyAKDAHPNKJWYXHD-UHFFFAOYSA-N
MW286.34 g/mol
LogP-0.18
Rot. Bonds5

About 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate

3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 146613899) has the molecular formula C9H10N4O3S2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID146613899
Molecular FormulaC9H10N4O3S2
Molecular Weight286.34 g/mol
Exact Mass286.02
IUPAC Name3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H10N4O3S2/c14-18(15,16)6-2-5-13-7-8(17-12-13)9-10-3-1-4-11-9/h1,3-4,7H,2,5-6H2
InChIKeyAKDAHPNKJWYXHD-UHFFFAOYSA-N
XLogP-0.18
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-0.18
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 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate (CID 146613899) is 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is AKDAHPNKJWYXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S2/c14-18(15,16)6-2-5-13-7-8(17-12-13)9-10-3-1-4-11-9/h1,3-4,7H,2,5-6H2.
What are the key properties of 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 286.34 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 146613899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).