2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide

C10H11ClINS — CID 13425525

IUPAC2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESC[N+]1=C(c2cccc(Cl)c2)SCC1.[I-]
InChIInChI=1S/C10H11ClNS.HI/c1-12-5-6-13-10(12)8-3-2-4-9(11)7-8;/h2-4,7H,5-6H2,1H3;1H/q+1;/p-1
InChIKeyRENRWUFHDUPNCY-UHFFFAOYSA-M
MW339.63 g/mol
LogP-0.52
Rot. Bonds1

About 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide

2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide (PubChem CID 13425525) has the molecular formula C10H11ClINS and a molecular weight of 339.63 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
PubChem CID13425525
Molecular FormulaC10H11ClINS
Molecular Weight339.63 g/mol
Exact Mass338.93
IUPAC Name2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESC[N+]1=C(c2cccc(Cl)c2)SCC1.[I-]
InChIInChI=1S/C10H11ClNS.HI/c1-12-5-6-13-10(12)8-3-2-4-9(11)7-8;/h2-4,7H,5-6H2,1H3;1H/q+1;/p-1
InChIKeyRENRWUFHDUPNCY-UHFFFAOYSA-M
XLogP-0.52
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.63
LogP ≤ 5-0.52
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 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The IUPAC name of 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide (CID 13425525) is 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The canonical SMILES for 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide is C[N+]1=C(c2cccc(Cl)c2)SCC1.[I-].
What is the InChIKey of 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The InChIKey is RENRWUFHDUPNCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11ClNS.HI/c1-12-5-6-13-10(12)8-3-2-4-9(11)7-8;/h2-4,7H,5-6H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide has a molecular weight of 339.63 g/mol, XLogP of -0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 13425525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).