2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium

C6H9NOS — CID 45121679

IUPAC2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium
SMILESCc1sc(C)[n+]([O-])c1C
InChIInChI=1S/C6H9NOS/c1-4-5(2)9-6(3)7(4)8/h1-3H3
InChIKeyPJUYCQUFPYDAGI-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.31
Rot. Bonds

About 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium

2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium (PubChem CID 45121679) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium
PubChem CID45121679
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium
SMILESCc1sc(C)[n+]([O-])c1C
InChIInChI=1S/C6H9NOS/c1-4-5(2)9-6(3)7(4)8/h1-3H3
InChIKeyPJUYCQUFPYDAGI-UHFFFAOYSA-N
XLogP1.31
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium?
The IUPAC name of 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium (CID 45121679) is 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium.
What is the SMILES notation for 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium?
The canonical SMILES for 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium is Cc1sc(C)[n+]([O-])c1C.
What is the InChIKey of 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium?
The InChIKey is PJUYCQUFPYDAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-4-5(2)9-6(3)7(4)8/h1-3H3.
What are the key properties of 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium?
2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium has a molecular weight of 143.21 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-3-oxido-1,3-thiazol-3-ium is sourced from PubChem (CID 45121679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).