4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene

C22H26F2O2S — CID 167029200

IUPAC4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene
SMILESCCC(C)COc1ccc2c(sc3c(F)c(OCCC(C)C)ccc32)c1F
InChIInChI=1S/C22H26F2O2S/c1-5-14(4)12-26-18-9-7-16-15-6-8-17(25-11-10-13(2)3)19(23)21(15)27-22(16)20(18)24/h6-9,13-14H,5,10-12H2,1-4H3
InChIKeyRKSUPBXZBKXOHY-UHFFFAOYSA-N
MW392.51 g/mol
LogP7.18
Rot. Bonds8

About 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene

4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene (PubChem CID 167029200) has the molecular formula C22H26F2O2S and a molecular weight of 392.51 g/mol. Its IUPAC name is 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene
PubChem CID167029200
Molecular FormulaC22H26F2O2S
Molecular Weight392.51 g/mol
Exact Mass392.16
IUPAC Name4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene
SMILESCCC(C)COc1ccc2c(sc3c(F)c(OCCC(C)C)ccc32)c1F
InChIInChI=1S/C22H26F2O2S/c1-5-14(4)12-26-18-9-7-16-15-6-8-17(25-11-10-13(2)3)19(23)21(15)27-22(16)20(18)24/h6-9,13-14H,5,10-12H2,1-4H3
InChIKeyRKSUPBXZBKXOHY-UHFFFAOYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene?
The IUPAC name of 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene (CID 167029200) is 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene is CCC(C)COc1ccc2c(sc3c(F)c(OCCC(C)C)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene?
The InChIKey is RKSUPBXZBKXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O2S/c1-5-14(4)12-26-18-9-7-16-15-6-8-17(25-11-10-13(2)3)19(23)21(15)27-22(16)20(18)24/h6-9,13-14H,5,10-12H2,1-4H3.
What are the key properties of 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene?
4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene has a molecular weight of 392.51 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene is sourced from PubChem (CID 167029200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).