2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one

C21H26N2O3S — CID 57439592

IUPAC2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one
SMILESCN(C)CCOc1ccc2sc3ccc(OCCN(C)C)cc3c(=O)c2c1
InChIInChI=1S/C21H26N2O3S/c1-22(2)9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyITLRLSAASCYNJV-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.30
Rot. Bonds8

About 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one

2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one (PubChem CID 57439592) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one.

Molecular Properties

Compound Name2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one
PubChem CID57439592
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one
SMILESCN(C)CCOc1ccc2sc3ccc(OCCN(C)C)cc3c(=O)c2c1
InChIInChI=1S/C21H26N2O3S/c1-22(2)9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyITLRLSAASCYNJV-UHFFFAOYSA-N
XLogP3.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one?
The IUPAC name of 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one (CID 57439592) is 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one.
What is the SMILES notation for 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one?
The canonical SMILES for 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one is CN(C)CCOc1ccc2sc3ccc(OCCN(C)C)cc3c(=O)c2c1.
What is the InChIKey of 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one?
The InChIKey is ITLRLSAASCYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-22(2)9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23(3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one?
2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one has a molecular weight of 386.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(dimethylamino)ethoxy]thioxanthen-9-one is sourced from PubChem (CID 57439592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).