3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene

C20H18F2O2S — CID 170293379

IUPAC3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
SMILESCCOc1ccc2c(sc3c(F)c(OCC4CC=CC4)ccc32)c1F
InChIInChI=1S/C20H18F2O2S/c1-2-23-15-9-7-13-14-8-10-16(24-11-12-5-3-4-6-12)18(22)20(14)25-19(13)17(15)21/h3-4,7-10,12H,2,5-6,11H2,1H3
InChIKeyWKJHAMVBBSUOOQ-UHFFFAOYSA-N
MW360.43 g/mol
LogP6.08
Rot. Bonds5

About 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene

3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene (PubChem CID 170293379) has the molecular formula C20H18F2O2S and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene.

Molecular Properties

Compound Name3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
PubChem CID170293379
Molecular FormulaC20H18F2O2S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
SMILESCCOc1ccc2c(sc3c(F)c(OCC4CC=CC4)ccc32)c1F
InChIInChI=1S/C20H18F2O2S/c1-2-23-15-9-7-13-14-8-10-16(24-11-12-5-3-4-6-12)18(22)20(14)25-19(13)17(15)21/h3-4,7-10,12H,2,5-6,11H2,1H3
InChIKeyWKJHAMVBBSUOOQ-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
CID 138465048
(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid
CID 172852469
3-(cyclopropylmethoxy)-4,6-difluoro-8-propylnaphtho[2,3-b][1]benzothiole
CID 156511879
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
CID 154962458
3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
2-[4-[4-(cyclopent-3-en-1-ylmethoxy)-2,3-difluorophenyl]phenyl]-5-methylthiophene
CID 174244267
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
CID 163262123
3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene
CID 170268603
2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
CID 177267198
8-ethyl-4,6-difluoro-3-[(4-methylcyclohexyl)methoxy]naphtho[2,3-b][1]benzothiole
CID 156511858
7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene
CID 164546211
3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole
CID 156511865

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene?
The IUPAC name of 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene (CID 170293379) is 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene.
What is the SMILES notation for 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene?
The canonical SMILES for 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene is CCOc1ccc2c(sc3c(F)c(OCC4CC=CC4)ccc32)c1F.
What is the InChIKey of 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene?
The InChIKey is WKJHAMVBBSUOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O2S/c1-2-23-15-9-7-13-14-8-10-16(24-11-12-5-3-4-6-12)18(22)20(14)25-19(13)17(15)21/h3-4,7-10,12H,2,5-6,11H2,1H3.
What are the key properties of 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene?
3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene has a molecular weight of 360.43 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene is sourced from PubChem (CID 170293379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).