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

C9H11N4O3S2+ — CID 146613900

IUPAC3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid
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/p+1
InChIKeyAKDAHPNKJWYXHD-UHFFFAOYSA-O
MW287.35 g/mol
LogP0.17
Rot. Bonds5

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

3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid (PubChem CID 146613900) has the molecular formula C9H11N4O3S2+ and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid
PubChem CID146613900
Molecular FormulaC9H11N4O3S2+
Molecular Weight287.35 g/mol
Exact Mass287.03
IUPAC Name3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid
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/p+1
InChIKeyAKDAHPNKJWYXHD-UHFFFAOYSA-O
XLogP0.17
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.17
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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Related Compounds

CID 6464558
CID 6464558
CID 67644064
CID 67644064
CID 68126752
CID 68126752
CID 137512103
CID 137512103
CID 141406573
CID 141406573
CID 141406632
CID 141406632
CID 146571710
CID 146571710
CID 146571718
CID 146571718
CID 146571719
CID 146571719
CID 146571720
CID 146571720
CID 146571726
CID 146571726
CID 146612994
CID 146612994

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid (CID 146613900) is 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is AKDAHPNKJWYXHD-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid?
3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid has a molecular weight of 287.35 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 146613900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).