2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium

C7H11NOS — CID 45121760

IUPAC2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium
SMILESCCc1sc(C)c(C)[n+]1[O-]
InChIInChI=1S/C7H11NOS/c1-4-7-8(9)5(2)6(3)10-7/h4H2,1-3H3
InChIKeyQKHWCFWELWHJHU-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.56
Rot. Bonds1

About 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium

2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium (PubChem CID 45121760) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium
PubChem CID45121760
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium
SMILESCCc1sc(C)c(C)[n+]1[O-]
InChIInChI=1S/C7H11NOS/c1-4-7-8(9)5(2)6(3)10-7/h4H2,1-3H3
InChIKeyQKHWCFWELWHJHU-UHFFFAOYSA-N
XLogP1.56
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.56
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-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium?
The IUPAC name of 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium (CID 45121760) is 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium.
What is the SMILES notation for 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium?
The canonical SMILES for 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium is CCc1sc(C)c(C)[n+]1[O-].
What is the InChIKey of 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium?
The InChIKey is QKHWCFWELWHJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-4-7-8(9)5(2)6(3)10-7/h4H2,1-3H3.
What are the key properties of 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium?
2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium has a molecular weight of 157.24 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dimethyl-3-oxido-1,3-thiazol-3-ium is sourced from PubChem (CID 45121760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).