1-ethyl-2-ethylsulfanylquinolin-1-ium iodide

C13H16INS — CID 2827528

IUPAC1-ethyl-2-ethylsulfanylquinolin-1-ium iodide
SMILESCCSc1ccc2ccccc2[n+]1CC.[I-]
InChIInChI=1S/C13H16NS.HI/c1-3-14-12-8-6-5-7-11(12)9-10-13(14)15-4-2;/h5-10H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyMEUJXEIXAMURBY-UHFFFAOYSA-M
MW345.25 g/mol
LogP0.26
Rot. Bonds3

About 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide

1-ethyl-2-ethylsulfanylquinolin-1-ium iodide (PubChem CID 2827528) has the molecular formula C13H16INS and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-2-ethylsulfanylquinolin-1-ium iodide
PubChem CID2827528
Molecular FormulaC13H16INS
Molecular Weight345.25 g/mol
Exact Mass345.00
IUPAC Name1-ethyl-2-ethylsulfanylquinolin-1-ium iodide
SMILESCCSc1ccc2ccccc2[n+]1CC.[I-]
InChIInChI=1S/C13H16NS.HI/c1-3-14-12-8-6-5-7-11(12)9-10-13(14)15-4-2;/h5-10H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyMEUJXEIXAMURBY-UHFFFAOYSA-M
XLogP0.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide?
The IUPAC name of 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide (CID 2827528) is 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide.
What is the SMILES notation for 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide?
The canonical SMILES for 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide is CCSc1ccc2ccccc2[n+]1CC.[I-].
What is the InChIKey of 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide?
The InChIKey is MEUJXEIXAMURBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NS.HI/c1-3-14-12-8-6-5-7-11(12)9-10-13(14)15-4-2;/h5-10H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide?
1-ethyl-2-ethylsulfanylquinolin-1-ium iodide has a molecular weight of 345.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-ethylsulfanylquinolin-1-ium iodide is sourced from PubChem (CID 2827528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).