3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate

C9H8N4O3S — CID 53277466

IUPAC3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C(=O)CSc1ncccn1
InChIInChI=1S/C9H8N4O3S/c1-13-7(8(15)16-12-13)6(14)5-17-9-10-3-2-4-11-9/h2-4H,5H2,1H3
InChIKeyDIFUGIKMFFTSJG-UHFFFAOYSA-N
MW252.25 g/mol
LogP-0.66
Rot. Bonds4

About 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate

3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate (PubChem CID 53277466) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
PubChem CID53277466
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C(=O)CSc1ncccn1
InChIInChI=1S/C9H8N4O3S/c1-13-7(8(15)16-12-13)6(14)5-17-9-10-3-2-4-11-9/h2-4H,5H2,1H3
InChIKeyDIFUGIKMFFTSJG-UHFFFAOYSA-N
XLogP-0.66
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate (CID 53277466) is 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1C(=O)CSc1ncccn1.
What is the InChIKey of 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
The InChIKey is DIFUGIKMFFTSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c1-13-7(8(15)16-12-13)6(14)5-17-9-10-3-2-4-11-9/h2-4H,5H2,1H3.
What are the key properties of 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate has a molecular weight of 252.25 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).