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

C19H20F2OS — CID 118451604

IUPAC3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene
SMILESCCCCCc1ccc2c(sc3c(F)c(OCC)ccc32)c1F
InChIInChI=1S/C19H20F2OS/c1-3-5-6-7-12-8-9-13-14-10-11-15(22-4-2)17(21)19(14)23-18(13)16(12)20/h8-11H,3-7H2,1-2H3
InChIKeyIJLQZZUXCLYNOY-UHFFFAOYSA-N
MW334.43 g/mol
LogP6.46
Rot. Bonds6

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

3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene (PubChem CID 118451604) has the molecular formula C19H20F2OS and a molecular weight of 334.43 g/mol. Its IUPAC name is 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene.

Molecular Properties

Compound Name3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene
PubChem CID118451604
Molecular FormulaC19H20F2OS
Molecular Weight334.43 g/mol
Exact Mass334.12
IUPAC Name3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene
SMILESCCCCCc1ccc2c(sc3c(F)c(OCC)ccc32)c1F
InChIInChI=1S/C19H20F2OS/c1-3-5-6-7-12-8-9-13-14-10-11-15(22-4-2)17(21)19(14)23-18(13)16(12)20/h8-11H,3-7H2,1-2H3
InChIKeyIJLQZZUXCLYNOY-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.43
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene
CID 850941
4-methoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophene
CID 25131859
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-(2-Fluoro-4-methoxyphenyl)-5-methoxy-2-(3-methoxyphenyl)-1-benzothiophene
CID 44142476
3-(2-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 53301498
2-(4-Methoxyphenyl)-3-phenoxy-1-benzothiophene
CID 11163371
3-Ethoxy-4,6-difluorodibenzothiophene
CID 118451709
3-(3-Fluoro-4-methoxyphenyl)-5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 44142493
2-(4-Methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 46228121
3-(4-Tert-butylphenoxy)-1-benzothiophene
CID 46228231
3-(4-Fluorophenyl)-6-methoxy-2-(4-methoxyphenoxyl)benzo[b]thiophene
CID 90111334

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene?
The IUPAC name of 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene (CID 118451604) is 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene.
What is the SMILES notation for 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene?
The canonical SMILES for 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene is CCCCCc1ccc2c(sc3c(F)c(OCC)ccc32)c1F.
What is the InChIKey of 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene?
The InChIKey is IJLQZZUXCLYNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2OS/c1-3-5-6-7-12-8-9-13-14-10-11-15(22-4-2)17(21)19(14)23-18(13)16(12)20/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene?
3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene has a molecular weight of 334.43 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,6-difluoro-7-pentyldibenzothiophene is sourced from PubChem (CID 118451604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).