3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide

C11H14INS — CID 13425531

IUPAC3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCC[N+]1=C(c2ccccc2)SCC1.[I-]
InChIInChI=1S/C11H14NS.HI/c1-2-12-8-9-13-11(12)10-6-4-3-5-7-10;/h3-7H,2,8-9H2,1H3;1H/q+1;/p-1
InChIKeyKASKUFVQRSORID-UHFFFAOYSA-M
MW319.21 g/mol
LogP-0.78
Rot. Bonds2

About 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide

3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide (PubChem CID 13425531) has the molecular formula C11H14INS and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide
PubChem CID13425531
Molecular FormulaC11H14INS
Molecular Weight319.21 g/mol
Exact Mass318.99
IUPAC Name3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCC[N+]1=C(c2ccccc2)SCC1.[I-]
InChIInChI=1S/C11H14NS.HI/c1-2-12-8-9-13-11(12)10-6-4-3-5-7-10;/h3-7H,2,8-9H2,1H3;1H/q+1;/p-1
InChIKeyKASKUFVQRSORID-UHFFFAOYSA-M
XLogP-0.78
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-0.78
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-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide (CID 13425531) is 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide is CC[N+]1=C(c2ccccc2)SCC1.[I-].
What is the InChIKey of 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The InChIKey is KASKUFVQRSORID-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NS.HI/c1-2-12-8-9-13-11(12)10-6-4-3-5-7-10;/h3-7H,2,8-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide has a molecular weight of 319.21 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 13425531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).