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

C9H11N4O3S2+ — CID 146612999

IUPACmethyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H11N4O3S2/c1-16-18(14,15)6-5-13-7-8(17-12-13)9-10-3-2-4-11-9/h2-4,7H,5-6H2,1H3/q+1
InChIKeyQYZRXJHEHQEXST-UHFFFAOYSA-N
MW287.35 g/mol
LogP-0.14
Rot. Bonds5

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

methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate (PubChem CID 146612999) has the molecular formula C9H11N4O3S2+ and a molecular weight of 287.35 g/mol. Its IUPAC name is methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate
PubChem CID146612999
Molecular FormulaC9H11N4O3S2+
Molecular Weight287.35 g/mol
Exact Mass287.03
IUPAC Namemethyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H11N4O3S2/c1-16-18(14,15)6-5-13-7-8(17-12-13)9-10-3-2-4-11-9/h2-4,7H,5-6H2,1H3/q+1
InChIKeyQYZRXJHEHQEXST-UHFFFAOYSA-N
XLogP-0.14
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 5-0.14
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate?
The IUPAC name of methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate (CID 146612999) is methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate.
What is the SMILES notation for methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate?
The canonical SMILES for methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate is COS(=O)(=O)CC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate?
The InChIKey is QYZRXJHEHQEXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N4O3S2/c1-16-18(14,15)6-5-13-7-8(17-12-13)9-10-3-2-4-11-9/h2-4,7H,5-6H2,1H3/q+1.
What are the key properties of methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate?
methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate has a molecular weight of 287.35 g/mol, XLogP of -0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate is sourced from PubChem (CID 146612999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).