3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide

C8H9I2NS — CID 15356411

IUPAC3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide
SMILESICC1CSc2cccc[n+]21.[I-]
InChIInChI=1S/C8H9INS.HI/c9-5-7-6-11-8-3-1-2-4-10(7)8;/h1-4,7H,5-6H2;1H/q+1;/p-1
InChIKeyMBLNCLMNYUKZKY-UHFFFAOYSA-M
MW405.04 g/mol
LogP-0.94
Rot. Bonds1

About 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide

3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide (PubChem CID 15356411) has the molecular formula C8H9I2NS and a molecular weight of 405.04 g/mol. Its IUPAC name is 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide.

Molecular Properties

Compound Name3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide
PubChem CID15356411
Molecular FormulaC8H9I2NS
Molecular Weight405.04 g/mol
Exact Mass404.85
IUPAC Name3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide
SMILESICC1CSc2cccc[n+]21.[I-]
InChIInChI=1S/C8H9INS.HI/c9-5-7-6-11-8-3-1-2-4-10(7)8;/h1-4,7H,5-6H2;1H/q+1;/p-1
InChIKeyMBLNCLMNYUKZKY-UHFFFAOYSA-M
XLogP-0.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.04
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide?
The IUPAC name of 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide (CID 15356411) is 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide.
What is the SMILES notation for 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide?
The canonical SMILES for 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide is ICC1CSc2cccc[n+]21.[I-].
What is the InChIKey of 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide?
The InChIKey is MBLNCLMNYUKZKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9INS.HI/c9-5-7-6-11-8-3-1-2-4-10(7)8;/h1-4,7H,5-6H2;1H/q+1;/p-1.
What are the key properties of 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide?
3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide has a molecular weight of 405.04 g/mol, XLogP of -0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium iodide is sourced from PubChem (CID 15356411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).