5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide

C7H12INS — CID 71400698

IUPAC5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide
SMILESCCc1sc[n+](C)c1C.[I-]
InChIInChI=1S/C7H12NS.HI/c1-4-7-6(2)8(3)5-9-7;/h5H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyVZESIFKJYMACAT-UHFFFAOYSA-M
MW269.15 g/mol
LogP-1.55
Rot. Bonds1

About 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide

5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide (PubChem CID 71400698) has the molecular formula C7H12INS and a molecular weight of 269.15 g/mol. Its IUPAC name is 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide
PubChem CID71400698
Molecular FormulaC7H12INS
Molecular Weight269.15 g/mol
Exact Mass268.97
IUPAC Name5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide
SMILESCCc1sc[n+](C)c1C.[I-]
InChIInChI=1S/C7H12NS.HI/c1-4-7-6(2)8(3)5-9-7;/h5H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyVZESIFKJYMACAT-UHFFFAOYSA-M
XLogP-1.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide?
The IUPAC name of 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide (CID 71400698) is 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide is CCc1sc[n+](C)c1C.[I-].
What is the InChIKey of 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide?
The InChIKey is VZESIFKJYMACAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12NS.HI/c1-4-7-6(2)8(3)5-9-7;/h5H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide?
5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide has a molecular weight of 269.15 g/mol, XLogP of -1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,4-dimethyl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 71400698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).