4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene

C20H14F2OS — CID 118458288

IUPAC4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene
SMILESCc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1
InChIInChI=1S/C20H14F2OS/c1-11-3-6-13(7-4-11)23-16-10-9-15-14-8-5-12(2)17(21)19(14)24-20(15)18(16)22/h3-10H,1-2H3
InChIKeyXGYANPAFJDSQRY-UHFFFAOYSA-N
MW340.39 g/mol
LogP6.74
Rot. Bonds2

About 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene

4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene (PubChem CID 118458288) has the molecular formula C20H14F2OS and a molecular weight of 340.39 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene
PubChem CID118458288
Molecular FormulaC20H14F2OS
Molecular Weight340.39 g/mol
Exact Mass340.07
IUPAC Name4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene
SMILESCc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1
InChIInChI=1S/C20H14F2OS/c1-11-3-6-13(7-4-11)23-16-10-9-15-14-8-5-12(2)17(21)19(14)24-20(15)18(16)22/h3-10H,1-2H3
InChIKeyXGYANPAFJDSQRY-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.39
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ttc-352
CID 74222430
6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene
CID 850941
2-(4-Fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
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
3-(4-Tert-butylphenoxy)-1-benzothiophene
CID 46228231

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene?
The IUPAC name of 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene (CID 118458288) is 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene is Cc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1.
What is the InChIKey of 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene?
The InChIKey is XGYANPAFJDSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2OS/c1-11-3-6-13(7-4-11)23-16-10-9-15-14-8-5-12(2)17(21)19(14)24-20(15)18(16)22/h3-10H,1-2H3.
What are the key properties of 4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene?
4,6-difluoro-3-methyl-7-(4-methylphenoxy)dibenzothiophene has a molecular weight of 340.39 g/mol, XLogP of 6.74, 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-methyl-7-(4-methylphenoxy)dibenzothiophene is sourced from PubChem (CID 118458288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).