4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol

C13H14NOS3+ — CID 4977447

IUPAC4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol
SMILESCSc1[s+]sc2c1-c1cc(O)ccc1NC2(C)C
InChIInChI=1S/C13H13NOS3/c1-13(2)11-10(12(16-3)18-17-11)8-6-7(15)4-5-9(8)14-13/h4-6,14H,1-3H3/p+1
InChIKeyGEZCYRJOZNSNCV-UHFFFAOYSA-O
MW296.46 g/mol
LogP4.85
Rot. Bonds1

About 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol

4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol (PubChem CID 4977447) has the molecular formula C13H14NOS3+ and a molecular weight of 296.46 g/mol. Its IUPAC name is 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol
PubChem CID4977447
Molecular FormulaC13H14NOS3+
Molecular Weight296.46 g/mol
Exact Mass296.02
IUPAC Name4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol
SMILESCSc1[s+]sc2c1-c1cc(O)ccc1NC2(C)C
InChIInChI=1S/C13H13NOS3/c1-13(2)11-10(12(16-3)18-17-11)8-6-7(15)4-5-9(8)14-13/h4-6,14H,1-3H3/p+1
InChIKeyGEZCYRJOZNSNCV-UHFFFAOYSA-O
XLogP4.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol?
The IUPAC name of 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol (CID 4977447) is 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol.
What is the SMILES notation for 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol?
The canonical SMILES for 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol is CSc1[s+]sc2c1-c1cc(O)ccc1NC2(C)C.
What is the InChIKey of 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol?
The InChIKey is GEZCYRJOZNSNCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13NOS3/c1-13(2)11-10(12(16-3)18-17-11)8-6-7(15)4-5-9(8)14-13/h4-6,14H,1-3H3/p+1.
What are the key properties of 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol?
4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol has a molecular weight of 296.46 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol is sourced from PubChem (CID 4977447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).