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

C9H10ClNO2S — CID 6602871

IUPAC4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride
SMILESCc1oc(-c2cccs2)[n+]([O-])c1C.Cl
InChIInChI=1S/C9H9NO2S.ClH/c1-6-7(2)12-9(10(6)11)8-4-3-5-13-8;/h3-5H,1-2H3;1H
InChIKeyCWZQNHJLLHKPRP-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.68
Rot. Bonds1

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

4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride (PubChem CID 6602871) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride.

Molecular Properties

Compound Name4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride
PubChem CID6602871
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride
SMILESCc1oc(-c2cccs2)[n+]([O-])c1C.Cl
InChIInChI=1S/C9H9NO2S.ClH/c1-6-7(2)12-9(10(6)11)8-4-3-5-13-8;/h3-5H,1-2H3;1H
InChIKeyCWZQNHJLLHKPRP-UHFFFAOYSA-N
XLogP2.68
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.68
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;hydrochloride?
The IUPAC name of 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride (CID 6602871) is 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride.
What is the SMILES notation for 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride?
The canonical SMILES for 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride is Cc1oc(-c2cccs2)[n+]([O-])c1C.Cl.
What is the InChIKey of 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride?
The InChIKey is CWZQNHJLLHKPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S.ClH/c1-6-7(2)12-9(10(6)11)8-4-3-5-13-8;/h3-5H,1-2H3;1H.
What are the key properties of 4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride?
4,5-dimethyl-3-oxido-2-thiophen-2-yl-1,3-oxazol-3-ium;hydrochloride has a molecular weight of 231.70 g/mol, XLogP of 2.68, 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;hydrochloride is sourced from PubChem (CID 6602871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).