3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide

C4H8INS — CID 160531519

IUPAC3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESC[N+]1=CSCC1.[I-]
InChIInChI=1S/C4H8NS.HI/c1-5-2-3-6-4-5;/h4H,2-3H2,1H3;1H/q+1;/p-1
InChIKeyQVPIIOHMSFGDEZ-UHFFFAOYSA-M
MW229.09 g/mol
LogP-2.59
Rot. Bonds

About 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide

3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide (PubChem CID 160531519) has the molecular formula C4H8INS and a molecular weight of 229.09 g/mol. Its IUPAC name is 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
PubChem CID160531519
Molecular FormulaC4H8INS
Molecular Weight229.09 g/mol
Exact Mass228.94
IUPAC Name3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESC[N+]1=CSCC1.[I-]
InChIInChI=1S/C4H8NS.HI/c1-5-2-3-6-4-5;/h4H,2-3H2,1H3;1H/q+1;/p-1
InChIKeyQVPIIOHMSFGDEZ-UHFFFAOYSA-M
XLogP-2.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 5-2.59
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-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide (CID 160531519) is 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide is C[N+]1=CSCC1.[I-].
What is the InChIKey of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The InChIKey is QVPIIOHMSFGDEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8NS.HI/c1-5-2-3-6-4-5;/h4H,2-3H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide has a molecular weight of 229.09 g/mol, XLogP of -2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 160531519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).