1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium

C13H16NOS+ — CID 699431

IUPAC1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium
SMILESCC[n+]1c(SC)ccc2cc(OC)ccc21
InChIInChI=1S/C13H16NOS/c1-4-14-12-7-6-11(15-2)9-10(12)5-8-13(14)16-3/h5-9H,4H2,1-3H3/q+1
InChIKeyKTGOYAHLNCMDFD-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds3

About 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium

1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium (PubChem CID 699431) has the molecular formula C13H16NOS+ and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium
PubChem CID699431
Molecular FormulaC13H16NOS+
Molecular Weight234.34 g/mol
Exact Mass234.09
IUPAC Name1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium
SMILESCC[n+]1c(SC)ccc2cc(OC)ccc21
InChIInChI=1S/C13H16NOS/c1-4-14-12-7-6-11(15-2)9-10(12)5-8-13(14)16-3/h5-9H,4H2,1-3H3/q+1
InChIKeyKTGOYAHLNCMDFD-UHFFFAOYSA-N
XLogP2.88
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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-6-methoxy-2-methylsulfanylquinolin-1-ium?
The IUPAC name of 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium (CID 699431) is 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium.
What is the SMILES notation for 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium?
The canonical SMILES for 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium is CC[n+]1c(SC)ccc2cc(OC)ccc21.
What is the InChIKey of 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium?
The InChIKey is KTGOYAHLNCMDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NOS/c1-4-14-12-7-6-11(15-2)9-10(12)5-8-13(14)16-3/h5-9H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium?
1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium has a molecular weight of 234.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium is sourced from PubChem (CID 699431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).