diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride

C20H24ClNO2S — CID 157324830

IUPACdiethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
SMILESCC[NH+](CC)CCOCc1ccc2sc3ccccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C20H23NO2S.ClH/c1-3-21(4-2)11-12-23-14-15-9-10-19-17(13-15)20(22)16-7-5-6-8-18(16)24-19;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H
InChIKeyIAJSWWCPCMAUQV-UHFFFAOYSA-N
MW377.94 g/mol
LogP-0.14
Rot. Bonds7

About diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride

diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride (PubChem CID 157324830) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
PubChem CID157324830
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Namediethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
SMILESCC[NH+](CC)CCOCc1ccc2sc3ccccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C20H23NO2S.ClH/c1-3-21(4-2)11-12-23-14-15-9-10-19-17(13-15)20(22)16-7-5-6-8-18(16)24-19;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H
InChIKeyIAJSWWCPCMAUQV-UHFFFAOYSA-N
XLogP-0.14
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
CID 145465911
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897
N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
CID 173125042
trimethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 25019114
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
2-ethoxythioxanthen-9-one
CID 14150410
2-ethylthiophene;2-ethylthioxanthen-9-one
CID 161247685
bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913335
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
2-tert-butylthioxanthen-9-one
CID 15593710
6-(ethoxymethyl)-2-methoxythioxanthen-9-one
CID 67017490

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride?
The IUPAC name of diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride (CID 157324830) is diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride is CC[NH+](CC)CCOCc1ccc2sc3ccccc3c(=O)c2c1.[Cl-].
What is the InChIKey of diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride?
The InChIKey is IAJSWWCPCMAUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S.ClH/c1-3-21(4-2)11-12-23-14-15-9-10-19-17(13-15)20(22)16-7-5-6-8-18(16)24-19;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H.
What are the key properties of diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride?
diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride has a molecular weight of 377.94 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride is sourced from PubChem (CID 157324830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).