2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate

C9H10N2O4S — CID 10444400

IUPAC2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate
SMILESC[n+]1cc(C2=C([O-])OC(C)(C)OC2=O)sn1
InChIInChI=1S/C9H10N2O4S/c1-9(2)14-7(12)6(8(13)15-9)5-4-11(3)10-16-5/h4H,1-3H3
InChIKeyGUADUTNBCQTOQF-UHFFFAOYSA-N
MW242.26 g/mol
LogP-0.69
Rot. Bonds1

About 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate

2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate (PubChem CID 10444400) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate
PubChem CID10444400
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate
SMILESC[n+]1cc(C2=C([O-])OC(C)(C)OC2=O)sn1
InChIInChI=1S/C9H10N2O4S/c1-9(2)14-7(12)6(8(13)15-9)5-4-11(3)10-16-5/h4H,1-3H3
InChIKeyGUADUTNBCQTOQF-UHFFFAOYSA-N
XLogP-0.69
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate (CID 10444400) is 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate is C[n+]1cc(C2=C([O-])OC(C)(C)OC2=O)sn1.
What is the InChIKey of 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate?
The InChIKey is GUADUTNBCQTOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-9(2)14-7(12)6(8(13)15-9)5-4-11(3)10-16-5/h4H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate?
2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate has a molecular weight of 242.26 g/mol, XLogP of -0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 10444400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).