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

C5H8INS — CID 14902173

IUPAC3,4-dimethyl-1,3-thiazol-3-ium iodide
SMILESCc1csc[n+]1C.[I-]
InChIInChI=1S/C5H8NS.HI/c1-5-3-7-4-6(5)2;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyMJHRPWKNKAWBDQ-UHFFFAOYSA-M
MW241.10 g/mol
LogP-2.11
Rot. Bonds

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

3,4-dimethyl-1,3-thiazol-3-ium iodide (PubChem CID 14902173) has the molecular formula C5H8INS and a molecular weight of 241.10 g/mol. Its IUPAC name is 3,4-dimethyl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3,4-dimethyl-1,3-thiazol-3-ium iodide
PubChem CID14902173
Molecular FormulaC5H8INS
Molecular Weight241.10 g/mol
Exact Mass240.94
IUPAC Name3,4-dimethyl-1,3-thiazol-3-ium iodide
SMILESCc1csc[n+]1C.[I-]
InChIInChI=1S/C5H8NS.HI/c1-5-3-7-4-6(5)2;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyMJHRPWKNKAWBDQ-UHFFFAOYSA-M
XLogP-2.11
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 5-2.11
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 3,4-dimethyl-1,3-thiazol-3-ium iodide?
The IUPAC name of 3,4-dimethyl-1,3-thiazol-3-ium iodide (CID 14902173) is 3,4-dimethyl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3,4-dimethyl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3,4-dimethyl-1,3-thiazol-3-ium iodide is Cc1csc[n+]1C.[I-].
What is the InChIKey of 3,4-dimethyl-1,3-thiazol-3-ium iodide?
The InChIKey is MJHRPWKNKAWBDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8NS.HI/c1-5-3-7-4-6(5)2;/h3-4H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,4-dimethyl-1,3-thiazol-3-ium iodide?
3,4-dimethyl-1,3-thiazol-3-ium iodide has a molecular weight of 241.10 g/mol, XLogP of -2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 14902173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).