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

C19H20F2O2S — CID 118451687

IUPAC3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene
SMILESCCCCCOc1ccc2c(sc3c(F)c(OCC)ccc32)c1F
InChIInChI=1S/C19H20F2O2S/c1-3-5-6-11-23-15-10-8-13-12-7-9-14(22-4-2)16(20)18(12)24-19(13)17(15)21/h7-10H,3-6,11H2,1-2H3
InChIKeyBTNCIKXPDUEVKP-UHFFFAOYSA-N
MW350.43 g/mol
LogP6.30
Rot. Bonds7

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

3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene (PubChem CID 118451687) has the molecular formula C19H20F2O2S and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene.

Molecular Properties

Compound Name3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene
PubChem CID118451687
Molecular FormulaC19H20F2O2S
Molecular Weight350.43 g/mol
Exact Mass350.12
IUPAC Name3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene
SMILESCCCCCOc1ccc2c(sc3c(F)c(OCC)ccc32)c1F
InChIInChI=1S/C19H20F2O2S/c1-3-5-6-11-23-15-10-8-13-12-7-9-14(22-4-2)16(20)18(12)24-19(13)17(15)21/h7-10H,3-6,11H2,1-2H3
InChIKeyBTNCIKXPDUEVKP-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 56.30
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

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-pentoxydibenzothiophene?
The IUPAC name of 3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene (CID 118451687) is 3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene.
What is the SMILES notation for 3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene?
The canonical SMILES for 3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene is CCCCCOc1ccc2c(sc3c(F)c(OCC)ccc32)c1F.
What is the InChIKey of 3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene?
The InChIKey is BTNCIKXPDUEVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O2S/c1-3-5-6-11-23-15-10-8-13-12-7-9-14(22-4-2)16(20)18(12)24-19(13)17(15)21/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene?
3-ethoxy-4,6-difluoro-7-pentoxydibenzothiophene has a molecular weight of 350.43 g/mol, XLogP of 6.30, 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-pentoxydibenzothiophene is sourced from PubChem (CID 118451687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).