1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate

C24H23NO3S2 — CID 160628923

IUPAC1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate
SMILESCC[n+]1c(S)cc(-c2ccccc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H15NS.C7H8O3S/c1-2-18-16-11-7-6-10-14(16)15(12-17(18)19)13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyRHRBOAAODPAOHL-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.00
Rot. Bonds3

About 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate

1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate (PubChem CID 160628923) has the molecular formula C24H23NO3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate
PubChem CID160628923
Molecular FormulaC24H23NO3S2
Molecular Weight437.59 g/mol
Exact Mass437.11
IUPAC Name1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate
SMILESCC[n+]1c(S)cc(-c2ccccc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H15NS.C7H8O3S/c1-2-18-16-11-7-6-10-14(16)15(12-17(18)19)13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyRHRBOAAODPAOHL-UHFFFAOYSA-N
XLogP5.00
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate
CID 158921584
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate
CID 139814613
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate?
The IUPAC name of 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate (CID 160628923) is 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate?
The canonical SMILES for 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate is CC[n+]1c(S)cc(-c2ccccc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate?
The InChIKey is RHRBOAAODPAOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NS.C7H8O3S/c1-2-18-16-11-7-6-10-14(16)15(12-17(18)19)13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate?
1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate has a molecular weight of 437.59 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate is sourced from PubChem (CID 160628923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).