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

C15H18BrNOS3 — CID 44659157

IUPAC8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide
SMILESCCOc1ccc2c(c1)-c1c(s[s+]c1SC)C(C)(C)N2.[Br-]
InChIInChI=1S/C15H18NOS3.BrH/c1-5-17-9-6-7-11-10(8-9)12-13(15(2,3)16-11)19-20-14(12)18-4;/h6-8,16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyQHKFEAUABRJOJT-UHFFFAOYSA-M
MW404.42 g/mol
LogP2.54
Rot. Bonds3

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

8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide (PubChem CID 44659157) has the molecular formula C15H18BrNOS3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide.

Molecular Properties

Compound Name8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide
PubChem CID44659157
Molecular FormulaC15H18BrNOS3
Molecular Weight404.42 g/mol
Exact Mass402.97
IUPAC Name8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide
SMILESCCOc1ccc2c(c1)-c1c(s[s+]c1SC)C(C)(C)N2.[Br-]
InChIInChI=1S/C15H18NOS3.BrH/c1-5-17-9-6-7-11-10(8-9)12-13(15(2,3)16-11)19-20-14(12)18-4;/h6-8,16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyQHKFEAUABRJOJT-UHFFFAOYSA-M
XLogP2.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium-8-ol
CID 4977447
8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
CID 2302192
N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
CID 3942187
4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol
CID 3103758
N-(4-ethoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
CID 3278465
6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
CID 67924358
8-methoxy-4,4-dimethyl-N-(4-phenylmethoxyphenyl)-5H-dithiolo[3,4-c]quinolin-1-imine
CID 3720486
6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol
CID 174453090
2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
CID 23857208
N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
CID 3964568
6-ethoxy-3,3,4-trimethyl-1,2-dihydroquinoxaline
CID 176936552
2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
CID 1105480

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide?
The IUPAC name of 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide (CID 44659157) is 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide.
What is the SMILES notation for 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide?
The canonical SMILES for 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide is CCOc1ccc2c(c1)-c1c(s[s+]c1SC)C(C)(C)N2.[Br-].
What is the InChIKey of 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide?
The InChIKey is QHKFEAUABRJOJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18NOS3.BrH/c1-5-17-9-6-7-11-10(8-9)12-13(15(2,3)16-11)19-20-14(12)18-4;/h6-8,16H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide?
8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide has a molecular weight of 404.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-4,4-dimethyl-1-methylsulfanyl-5H-dithiolo[3,4-c]quinolin-2-ium bromide is sourced from PubChem (CID 44659157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).