2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

C10H12N3O3S2+ — CID 139555438

IUPAC2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCc1cc(-c2cc[n+](CCS(=O)(=O)O)nc2)sn1
InChIInChI=1S/C10H11N3O3S2/c1-8-6-10(17-12-8)9-2-3-13(11-7-9)4-5-18(14,15)16/h2-3,6-7H,4-5H2,1H3/p+1
InChIKeyBBEGSONCWFHWIE-UHFFFAOYSA-O
MW286.36 g/mol
LogP0.69
Rot. Bonds4

About 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 139555438) has the molecular formula C10H12N3O3S2+ and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID139555438
Molecular FormulaC10H12N3O3S2+
Molecular Weight286.36 g/mol
Exact Mass286.03
IUPAC Name2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCc1cc(-c2cc[n+](CCS(=O)(=O)O)nc2)sn1
InChIInChI=1S/C10H11N3O3S2/c1-8-6-10(17-12-8)9-2-3-13(11-7-9)4-5-18(14,15)16/h2-3,6-7H,4-5H2,1H3/p+1
InChIKeyBBEGSONCWFHWIE-UHFFFAOYSA-O
XLogP0.69
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (CID 139555438) is 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is Cc1cc(-c2cc[n+](CCS(=O)(=O)O)nc2)sn1.
What is the InChIKey of 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is BBEGSONCWFHWIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3O3S2/c1-8-6-10(17-12-8)9-2-3-13(11-7-9)4-5-18(14,15)16/h2-3,6-7H,4-5H2,1H3/p+1.
What are the key properties of 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 286.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 139555438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).