3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene

C18H16F2OS — CID 138465048

IUPAC3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
SMILESCCOc1ccc2c(sc3c(F)c(CC4CC4)ccc32)c1F
InChIInChI=1S/C18H16F2OS/c1-2-21-14-8-7-13-12-6-5-11(9-10-3-4-10)15(19)17(12)22-18(13)16(14)20/h5-8,10H,2-4,9H2,1H3
InChIKeyXSVUVFTVRZDUCO-UHFFFAOYSA-N
MW318.39 g/mol
LogP5.68
Rot. Bonds4

About 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene

3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene (PubChem CID 138465048) has the molecular formula C18H16F2OS and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
PubChem CID138465048
Molecular FormulaC18H16F2OS
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
SMILESCCOc1ccc2c(sc3c(F)c(CC4CC4)ccc32)c1F
InChIInChI=1S/C18H16F2OS/c1-2-21-14-8-7-13-12-6-5-11(9-10-3-4-10)15(19)17(12)22-18(13)16(14)20/h5-8,10H,2-4,9H2,1H3
InChIKeyXSVUVFTVRZDUCO-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
CID 170293379
(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid
CID 172852469
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
CID 154962458
3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole
CID 156511865
3-(cyclopropylmethoxy)-4,6-difluoro-8-propylnaphtho[2,3-b][1]benzothiole
CID 156511879
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
8-ethyl-4,6-difluoro-3-[(4-methylcyclohexyl)methoxy]naphtho[2,3-b][1]benzothiole
CID 156511858
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3-(cyclobutylmethoxy)-4,6-difluoro-7-methyldibenzofuran;3-(cyclobutylmethoxy)-4,6-difluoro-7-methyldibenzothiophene;3-(cyclopentylmethoxy)-4,6-difluoro-7-methyldibenzofuran;3-(cyclopentylmethoxy)-4,6-difluoro-7-methyldibenzothiophene;3-(cyclopropylmethoxy)-4,6-difluoro-7-methyldibenzofuran;3-(cyclopropylmethoxy)-4,6-difluoro-7-methyldibenzothiophene
CID 161159773
2,3-difluoro-1-methoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 20742506

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene?
The IUPAC name of 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene (CID 138465048) is 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene?
The canonical SMILES for 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene is CCOc1ccc2c(sc3c(F)c(CC4CC4)ccc32)c1F.
What is the InChIKey of 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene?
The InChIKey is XSVUVFTVRZDUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2OS/c1-2-21-14-8-7-13-12-6-5-11(9-10-3-4-10)15(19)17(12)22-18(13)16(14)20/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene?
3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene has a molecular weight of 318.39 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene is sourced from PubChem (CID 138465048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).