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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Related Compounds

4,6-difluoro-3-[(2R)-2-methylbutoxy]-7-(3-methylbutoxy)dibenzothiophene
CID 163262104
3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
CID 163262123
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
2,3-difluoro-1-(3-fluorobutoxy)-4-(3-methylpentoxy)benzene
CID 153282577
3-butoxy-7-ethoxy-4,6-difluorodibenzothiophene;3-(cyclobutylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene;3-(cyclopentylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene;3-(cyclopropylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene;4,6-difluoro-3,7-bis(4-methylpentoxy)dibenzothiophene;4,6-difluoro-3-[(2S)-2-methylbutoxy]-7-(3-methylbutoxy)dibenzothiophene;4,6-difluoro-3-(3-methylbutoxy)-7-(4-methylpentoxy)dibenzothiophene;3-(2,4-dimethylpentoxy)-7-ethoxy-4,6-difluorodibenzothiophene;2-[(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxymethyl]oxolane;3-ethoxy-4,6-difluoro-7-hexoxydibenzothiophene;3-ethoxy-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene;3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene;bis(3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene);3-[(4-ethylcyclohexyl)methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene;3-[(4-ethylcyclohexyl)methoxy]-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 164979360
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
4,6-difluoro-3,7-dimethoxydibenzothiophene;ethane
CID 159323591
4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene
CID 169258981
3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
CID 170293379

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).