1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol

C11H12NO2S+ — CID 90143882

IUPAC1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol
SMILESCSc1cc2c(O)c(O)ccc2[n+](C)c1
InChIInChI=1S/C11H11NO2S/c1-12-6-7(15-2)5-8-9(12)3-4-10(13)11(8)14/h3-6,13H,1-2H3/p+1
InChIKeyVTCMAFQQOROKSP-UHFFFAOYSA-O
MW222.29 g/mol
LogP1.80
Rot. Bonds1

About 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol

1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol (PubChem CID 90143882) has the molecular formula C11H12NO2S+ and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol.

Molecular Properties

Compound Name1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol
PubChem CID90143882
Molecular FormulaC11H12NO2S+
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol
SMILESCSc1cc2c(O)c(O)ccc2[n+](C)c1
InChIInChI=1S/C11H11NO2S/c1-12-6-7(15-2)5-8-9(12)3-4-10(13)11(8)14/h3-6,13H,1-2H3/p+1
InChIKeyVTCMAFQQOROKSP-UHFFFAOYSA-O
XLogP1.80
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol?
The IUPAC name of 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol (CID 90143882) is 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol.
What is the SMILES notation for 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol?
The canonical SMILES for 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol is CSc1cc2c(O)c(O)ccc2[n+](C)c1.
What is the InChIKey of 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol?
The InChIKey is VTCMAFQQOROKSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11NO2S/c1-12-6-7(15-2)5-8-9(12)3-4-10(13)11(8)14/h3-6,13H,1-2H3/p+1.
What are the key properties of 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol?
1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol has a molecular weight of 222.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol is sourced from PubChem (CID 90143882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).