3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene

C17H16F2O2S — CID 118458297

IUPAC3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene
SMILESCCCOc1ccc2c(sc3c(F)c(OCC)ccc32)c1F
InChIInChI=1S/C17H16F2O2S/c1-3-9-21-13-8-6-11-10-5-7-12(20-4-2)14(18)16(10)22-17(11)15(13)19/h5-8H,3-4,9H2,1-2H3
InChIKeyYGYBZUIFYMZAQL-UHFFFAOYSA-N
MW322.38 g/mol
LogP5.52
Rot. Bonds5

About 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene

3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene (PubChem CID 118458297) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene.

Molecular Properties

Compound Name3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene
PubChem CID118458297
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Name3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene
SMILESCCCOc1ccc2c(sc3c(F)c(OCC)ccc32)c1F
InChIInChI=1S/C17H16F2O2S/c1-3-9-21-13-8-6-11-10-5-7-12(20-4-2)14(18)16(10)22-17(11)15(13)19/h5-8H,3-4,9H2,1-2H3
InChIKeyYGYBZUIFYMZAQL-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ttc-352
CID 74222430
6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene
CID 850941
2-[1-Diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene
CID 24946232
3-(3-Fluoro-5-methoxyphenyl)-5-methoxy-2-(3-methoxyphenyl)-1-benzothiophene
CID 44142477
2-(4-Fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
CID 127042633
2-(3,4-Difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
CID 127042930
3,7-Bis(2-diethylaminoethoxy)dibenzothiophene
CID 11429912
3-(4-Methoxyphenyl)-1-benzothiophene
CID 3358921
2-(2-Methoxyphenyl)-3-(4-methoxyphenyl)-1-benzothiophene
CID 24819146
3-(3-Fluoro-4-methoxyphenyl)-5-methoxy-2-(2-methoxyphenyl)-1-benzothiophene
CID 44142400
2,3-Bis(2-methoxyphenyl)-1-benzothiophene
CID 44142462
3-(2-Fluoro-4-methoxyphenyl)-5-methoxy-2-(3-methoxyphenyl)-1-benzothiophene
CID 44142476

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene?
The IUPAC name of 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene (CID 118458297) is 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene.
What is the SMILES notation for 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene?
The canonical SMILES for 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene is CCCOc1ccc2c(sc3c(F)c(OCC)ccc32)c1F.
What is the InChIKey of 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene?
The InChIKey is YGYBZUIFYMZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-3-9-21-13-8-6-11-10-5-7-12(20-4-2)14(18)16(10)22-17(11)15(13)19/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene?
3-ethoxy-4,6-difluoro-7-propoxydibenzothiophene has a molecular weight of 322.38 g/mol, XLogP of 5.52, 5 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-propoxydibenzothiophene is sourced from PubChem (CID 118458297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).