2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one

C25H30N2O3S — CID 57439620

IUPAC2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
SMILESO=c1c2ccc(OCCCN3CCC3)cc2sc2ccc(OCCCN3CCC3)cc12
InChIInChI=1S/C25H30N2O3S/c28-25-21-7-5-20(30-16-4-14-27-11-2-12-27)18-24(21)31-23-8-6-19(17-22(23)25)29-15-3-13-26-9-1-10-26/h5-8,17-18H,1-4,9-16H2
InChIKeyCDJADFMRXNEABO-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.36
Rot. Bonds10

About 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one

2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one (PubChem CID 57439620) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one.

Molecular Properties

Compound Name2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
PubChem CID57439620
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
SMILESO=c1c2ccc(OCCCN3CCC3)cc2sc2ccc(OCCCN3CCC3)cc12
InChIInChI=1S/C25H30N2O3S/c28-25-21-7-5-20(30-16-4-14-27-11-2-12-27)18-24(21)31-23-8-6-19(17-22(23)25)29-15-3-13-26-9-1-10-26/h5-8,17-18H,1-4,9-16H2
InChIKeyCDJADFMRXNEABO-UHFFFAOYSA-N
XLogP4.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine
CID 67163765
1-[2-[7-(2-pyrrolidin-1-ylethoxy)dibenzothiophen-2-yl]oxyethyl]pyrrolidine
CID 67163021
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
2,6-bis[2-(azetidin-1-yl)ethoxy]-10H-acridin-9-one
CID 11406725
3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one
CID 70884138
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 169229532
CID 174036817
CID 174036817
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one
CID 57439766
2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol
CID 91179253

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one?
The IUPAC name of 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one (CID 57439620) is 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one.
What is the SMILES notation for 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one?
The canonical SMILES for 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one is O=c1c2ccc(OCCCN3CCC3)cc2sc2ccc(OCCCN3CCC3)cc12.
What is the InChIKey of 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one?
The InChIKey is CDJADFMRXNEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c28-25-21-7-5-20(30-16-4-14-27-11-2-12-27)18-24(21)31-23-8-6-19(17-22(23)25)29-15-3-13-26-9-1-10-26/h5-8,17-18H,1-4,9-16H2.
What are the key properties of 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one?
2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one has a molecular weight of 438.59 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one is sourced from PubChem (CID 57439620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).