2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate

C9H10N2O2S — CID 2748751

IUPAC2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate
SMILESC[n+]1cc(C2=C([O-])CCCC2=O)sn1
InChIInChI=1S/C9H10N2O2S/c1-11-5-8(14-10-11)9-6(12)3-2-4-7(9)13/h5H,2-4H2,1H3
InChIKeySDYQOMAMJHXEML-UHFFFAOYSA-N
MW210.26 g/mol
LogP-0.21
Rot. Bonds1

About 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate

2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate (PubChem CID 2748751) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate
PubChem CID2748751
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate
SMILESC[n+]1cc(C2=C([O-])CCCC2=O)sn1
InChIInChI=1S/C9H10N2O2S/c1-11-5-8(14-10-11)9-6(12)3-2-4-7(9)13/h5H,2-4H2,1H3
InChIKeySDYQOMAMJHXEML-UHFFFAOYSA-N
XLogP-0.21
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate?
The IUPAC name of 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate (CID 2748751) is 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate is C[n+]1cc(C2=C([O-])CCCC2=O)sn1.
What is the InChIKey of 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate?
The InChIKey is SDYQOMAMJHXEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-11-5-8(14-10-11)9-6(12)3-2-4-7(9)13/h5H,2-4H2,1H3.
What are the key properties of 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate?
2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate has a molecular weight of 210.26 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate is sourced from PubChem (CID 2748751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).