3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium

C7H12NOS+ — CID 137423389

IUPAC3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium
SMILESCOCC[n+]1ccsc1C
InChIInChI=1S/C7H12NOS/c1-7-8(3-5-9-2)4-6-10-7/h4,6H,3,5H2,1-2H3/q+1
InChIKeyJIGBAHAUXPCBNJ-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.99
Rot. Bonds3

About 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium

3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium (PubChem CID 137423389) has the molecular formula C7H12NOS+ and a molecular weight of 158.25 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium
PubChem CID137423389
Molecular FormulaC7H12NOS+
Molecular Weight158.25 g/mol
Exact Mass158.06
IUPAC Name3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium
SMILESCOCC[n+]1ccsc1C
InChIInChI=1S/C7H12NOS/c1-7-8(3-5-9-2)4-6-10-7/h4,6H,3,5H2,1-2H3/q+1
InChIKeyJIGBAHAUXPCBNJ-UHFFFAOYSA-N
XLogP0.99
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium?
The IUPAC name of 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium (CID 137423389) is 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium is COCC[n+]1ccsc1C.
What is the InChIKey of 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium?
The InChIKey is JIGBAHAUXPCBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NOS/c1-7-8(3-5-9-2)4-6-10-7/h4,6H,3,5H2,1-2H3/q+1.
What are the key properties of 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium?
3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium has a molecular weight of 158.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 137423389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).