4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one

C24H23NO3S — CID 139462406

IUPAC4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2sc3cc(Oc4ccccc4)ccc3c(=O)c2c1
InChIInChI=1S/C24H23NO3S/c1-16-13-20-23(26)19-10-9-18(28-17-7-5-4-6-8-17)15-22(19)29-24(20)21(14-16)27-12-11-25(2)3/h4-10,13-15H,11-12H2,1-3H3
InChIKeySLCMYYNYJQIDFS-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.46
Rot. Bonds6

About 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one

4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one (PubChem CID 139462406) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one
PubChem CID139462406
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2sc3cc(Oc4ccccc4)ccc3c(=O)c2c1
InChIInChI=1S/C24H23NO3S/c1-16-13-20-23(26)19-10-9-18(28-17-7-5-4-6-8-17)15-22(19)29-24(20)21(14-16)27-12-11-25(2)3/h4-10,13-15H,11-12H2,1-3H3
InChIKeySLCMYYNYJQIDFS-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one (CID 139462406) is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one is Cc1cc(OCCN(C)C)c2sc3cc(Oc4ccccc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one?
The InChIKey is SLCMYYNYJQIDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-16-13-20-23(26)19-10-9-18(28-17-7-5-4-6-8-17)15-22(19)29-24(20)21(14-16)27-12-11-25(2)3/h4-10,13-15H,11-12H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one has a molecular weight of 405.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-phenoxythioxanthen-9-one is sourced from PubChem (CID 139462406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).