4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium

C9H9NO2S — CID 3236827

IUPAC4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium
SMILESCc1oc(-c2cccs2)[n+]([O-])c1C
InChIInChI=1S/C9H9NO2S/c1-6-7(2)12-9(10(6)11)8-4-3-5-13-8/h3-5H,1-2H3
InChIKeyZGFQXKNJHVDQDT-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.26
Rot. Bonds1

About 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium

4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium (PubChem CID 3236827) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium
PubChem CID3236827
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium
SMILESCc1oc(-c2cccs2)[n+]([O-])c1C
InChIInChI=1S/C9H9NO2S/c1-6-7(2)12-9(10(6)11)8-4-3-5-13-8/h3-5H,1-2H3
InChIKeyZGFQXKNJHVDQDT-UHFFFAOYSA-N
XLogP2.26
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium?
The IUPAC name of 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium (CID 3236827) is 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium.
What is the SMILES notation for 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium?
The canonical SMILES for 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium is Cc1oc(-c2cccs2)[n+]([O-])c1C.
What is the InChIKey of 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium?
The InChIKey is ZGFQXKNJHVDQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-6-7(2)12-9(10(6)11)8-4-3-5-13-8/h3-5H,1-2H3.
What are the key properties of 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium?
4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium has a molecular weight of 195.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium is sourced from PubChem (CID 3236827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).