4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene

C20H13F3OS — CID 118458290

IUPAC4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene
SMILESCc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1F
InChIInChI=1S/C20H13F3OS/c1-10-3-5-12(9-15(10)21)24-16-8-7-14-13-6-4-11(2)17(22)19(13)25-20(14)18(16)23/h3-9H,1-2H3
InChIKeyZMWMREBORSMKAM-UHFFFAOYSA-N
MW358.38 g/mol
LogP6.88
Rot. Bonds2

About 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene

4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene (PubChem CID 118458290) has the molecular formula C20H13F3OS and a molecular weight of 358.38 g/mol. Its IUPAC name is 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene
PubChem CID118458290
Molecular FormulaC20H13F3OS
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene
SMILESCc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1F
InChIInChI=1S/C20H13F3OS/c1-10-3-5-12(9-15(10)21)24-16-8-7-14-13-6-4-11(2)17(22)19(13)25-20(14)18(16)23/h3-9H,1-2H3
InChIKeyZMWMREBORSMKAM-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ttc-352
CID 74222430
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CID 850941
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CID 127042633
2-(3,4-Difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
CID 127042930
3-(2-Fluoro-4-methoxyphenyl)-5-methoxy-2-(3-methoxyphenyl)-1-benzothiophene
CID 44142476
3-(2-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 53301498
3-Phenoxy-2-phenyl-1-benzothiophene
CID 11150817
2-(4-Methoxyphenyl)-3-phenoxy-1-benzothiophene
CID 11163371
3-Ethoxy-4,6-difluorodibenzothiophene
CID 118451709
3-(3-Fluoro-4-methoxyphenyl)-5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 44142493
2-(4-Methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 46228121
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CID 46228231

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene?
The IUPAC name of 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene (CID 118458290) is 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene is Cc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1F.
What is the InChIKey of 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene?
The InChIKey is ZMWMREBORSMKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3OS/c1-10-3-5-12(9-15(10)21)24-16-8-7-14-13-6-4-11(2)17(22)19(13)25-20(14)18(16)23/h3-9H,1-2H3.
What are the key properties of 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene?
4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene has a molecular weight of 358.38 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-(3-fluoro-4-methylphenoxy)-7-methyldibenzothiophene is sourced from PubChem (CID 118458290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).