2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane

C20H25NO2S — CID 145465911

IUPAC2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
SMILESCC.CN(C)CCOCc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C18H19NO2S.C2H6/c1-19(2)9-10-21-12-13-7-8-17-15(11-13)18(20)14-5-3-4-6-16(14)22-17;1-2/h3-8,11H,9-10,12H2,1-2H3;1-2H3
InChIKeyWMOAQWWFUJEQPH-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.52
Rot. Bonds5

About 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane

2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane (PubChem CID 145465911) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
PubChem CID145465911
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
SMILESCC.CN(C)CCOCc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C18H19NO2S.C2H6/c1-19(2)9-10-21-12-13-7-8-17-15(11-13)18(20)14-5-3-4-6-16(14)22-17;1-2/h3-8,11H,9-10,12H2,1-2H3;1-2H3
InChIKeyWMOAQWWFUJEQPH-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
CID 157324830
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
CID 173125042
trimethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 25019114
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
2-tert-butylthioxanthen-9-one
CID 15593710
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
N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 126487155

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane?
The IUPAC name of 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane (CID 145465911) is 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane?
The canonical SMILES for 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane is CC.CN(C)CCOCc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane?
The InChIKey is WMOAQWWFUJEQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S.C2H6/c1-19(2)9-10-21-12-13-7-8-17-15(11-13)18(20)14-5-3-4-6-16(14)22-17;1-2/h3-8,11H,9-10,12H2,1-2H3;1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane?
2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane has a molecular weight of 343.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane is sourced from PubChem (CID 145465911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).