9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene

C28H31FOS — CID 142356949

IUPAC9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene
SMILESCCCc1cc(CF)cc2c1C(C)(Oc1c(C)cccc1C)c1c(CC)cccc1S2
InChIInChI=1S/C28H31FOS/c1-6-10-22-15-20(17-29)16-24-26(22)28(5,30-27-18(3)11-8-12-19(27)4)25-21(7-2)13-9-14-23(25)31-24/h8-9,11-16H,6-7,10,17H2,1-5H3
InChIKeyZODUFAMLVILATJ-UHFFFAOYSA-N
MW434.62 g/mol
LogP8.09
Rot. Bonds6

About 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene

9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene (PubChem CID 142356949) has the molecular formula C28H31FOS and a molecular weight of 434.62 g/mol. Its IUPAC name is 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene.

Molecular Properties

Compound Name9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene
PubChem CID142356949
Molecular FormulaC28H31FOS
Molecular Weight434.62 g/mol
Exact Mass434.21
IUPAC Name9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene
SMILESCCCc1cc(CF)cc2c1C(C)(Oc1c(C)cccc1C)c1c(CC)cccc1S2
InChIInChI=1S/C28H31FOS/c1-6-10-22-15-20(17-29)16-24-26(22)28(5,30-27-18(3)11-8-12-19(27)4)25-21(7-2)13-9-14-23(25)31-24/h8-9,11-16H,6-7,10,17H2,1-5H3
InChIKeyZODUFAMLVILATJ-UHFFFAOYSA-N
XLogP8.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Spiro[naphtho[2,1-b]pyran-3,9'-thioxanthene]
CID 19084324
9-(4-Methoxyphenyl)sulfanylanthracene
CID 134961540
[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate
CID 59510983
4-[(3-Ethenylphenyl)methoxy]-1-fluoro-9-methylidenethioxanthene
CID 67472858
1-Fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 71271749
6-[(4-Tert-butylphenyl)methylsulfanyl]-2-(fluoromethyl)-2-methylchromene
CID 73062763
5-[3,5-Dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium
CID 88553202
2-[3-(6-Fluorotriphenylen-2-yl)phenyl]phenoxathiine
CID 88923487
4-(3-Fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923531
4-[3-(6-Fluorotriphenylen-2-yl)phenyl]phenoxathiine
CID 88923705
2-(3-Fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923786
(6aR,7R,8R,10aS)-1,4-difluoro-7,8-dimethyl-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 89876449

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene?
The IUPAC name of 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene (CID 142356949) is 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene.
What is the SMILES notation for 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene?
The canonical SMILES for 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene is CCCc1cc(CF)cc2c1C(C)(Oc1c(C)cccc1C)c1c(CC)cccc1S2.
What is the InChIKey of 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene?
The InChIKey is ZODUFAMLVILATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FOS/c1-6-10-22-15-20(17-29)16-24-26(22)28(5,30-27-18(3)11-8-12-19(27)4)25-21(7-2)13-9-14-23(25)31-24/h8-9,11-16H,6-7,10,17H2,1-5H3.
What are the key properties of 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene?
9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene has a molecular weight of 434.62 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene is sourced from PubChem (CID 142356949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).