3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene

C20H22F2O2S — CID 125470974

IUPAC3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
SMILESCCOc1ccc2c(sc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C20H22F2O2S/c1-4-23-15-9-7-13-14-8-10-16(24-11-5-6-12(2)3)18(22)20(14)25-19(13)17(15)21/h7-10,12H,4-6,11H2,1-3H3
InChIKeyAOGUKMTYJFTNTD-UHFFFAOYSA-N
MW364.46 g/mol
LogP6.55
Rot. Bonds7

About 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene

3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene (PubChem CID 125470974) has the molecular formula C20H22F2O2S and a molecular weight of 364.46 g/mol. Its IUPAC name is 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene.

Molecular Properties

Compound Name3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
PubChem CID125470974
Molecular FormulaC20H22F2O2S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
SMILESCCOc1ccc2c(sc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C20H22F2O2S/c1-4-23-15-9-7-13-14-8-10-16(24-11-5-6-12(2)3)18(22)20(14)25-19(13)17(15)21/h7-10,12H,4-6,11H2,1-3H3
InChIKeyAOGUKMTYJFTNTD-UHFFFAOYSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,6-difluoro-3-[(2R)-2-methylbutoxy]-7-(3-methylbutoxy)dibenzothiophene
CID 163262104
4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene
CID 167029200
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
CID 163262123
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid
CID 172852469
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
CID 170293379
3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
CID 121245762
3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
CID 138465048
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
CID 154962458

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene?
The IUPAC name of 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene (CID 125470974) is 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene.
What is the SMILES notation for 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene?
The canonical SMILES for 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene is CCOc1ccc2c(sc3c(F)c(OCCCC(C)C)ccc32)c1F.
What is the InChIKey of 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene?
The InChIKey is AOGUKMTYJFTNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O2S/c1-4-23-15-9-7-13-14-8-10-16(24-11-5-6-12(2)3)18(22)20(14)25-19(13)17(15)21/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene?
3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene has a molecular weight of 364.46 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene is sourced from PubChem (CID 125470974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).