4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium

C12H14NOS+ — CID 101348077

IUPAC4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium
SMILESCOc1c(SC)c[n+](C)c2ccccc12
InChIInChI=1S/C12H14NOS/c1-13-8-11(15-3)12(14-2)9-6-4-5-7-10(9)13/h4-8H,1-3H3/q+1
InChIKeyDNABWUWOFKFURZ-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.39
Rot. Bonds2

About 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium

4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium (PubChem CID 101348077) has the molecular formula C12H14NOS+ and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium.

Molecular Properties

Compound Name4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium
PubChem CID101348077
Molecular FormulaC12H14NOS+
Molecular Weight220.32 g/mol
Exact Mass220.08
IUPAC Name4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium
SMILESCOc1c(SC)c[n+](C)c2ccccc12
InChIInChI=1S/C12H14NOS/c1-13-8-11(15-3)12(14-2)9-6-4-5-7-10(9)13/h4-8H,1-3H3/q+1
InChIKeyDNABWUWOFKFURZ-UHFFFAOYSA-N
XLogP2.39
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.39
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 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium?
The IUPAC name of 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium (CID 101348077) is 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium.
What is the SMILES notation for 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium?
The canonical SMILES for 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium is COc1c(SC)c[n+](C)c2ccccc12.
What is the InChIKey of 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium?
The InChIKey is DNABWUWOFKFURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NOS/c1-13-8-11(15-3)12(14-2)9-6-4-5-7-10(9)13/h4-8H,1-3H3/q+1.
What are the key properties of 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium?
4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium has a molecular weight of 220.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium is sourced from PubChem (CID 101348077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).