3-butoxy-4,6-difluoro-7-methoxydibenzothiophene

C17H16F2O2S — CID 118458293

IUPAC3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
SMILESCCCCOc1ccc2c(sc3c(F)c(OC)ccc32)c1F
InChIInChI=1S/C17H16F2O2S/c1-3-4-9-21-13-8-6-11-10-5-7-12(20-2)14(18)16(10)22-17(11)15(13)19/h5-8H,3-4,9H2,1-2H3
InChIKeyCIWAUTUPABEBAL-UHFFFAOYSA-N
MW322.38 g/mol
LogP5.52
Rot. Bonds5

About 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene

3-butoxy-4,6-difluoro-7-methoxydibenzothiophene (PubChem CID 118458293) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene.

Molecular Properties

Compound Name3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
PubChem CID118458293
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Name3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
SMILESCCCCOc1ccc2c(sc3c(F)c(OC)ccc32)c1F
InChIInChI=1S/C17H16F2O2S/c1-3-4-9-21-13-8-6-11-10-5-7-12(20-2)14(18)16(10)22-17(11)15(13)19/h5-8H,3-4,9H2,1-2H3
InChIKeyCIWAUTUPABEBAL-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

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
4,6-difluoro-3,7-dimethoxydibenzothiophene;ethane
CID 159323591
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755
3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
4,6-difluoro-7-methoxydibenzothiophen-3-ol
CID 131993041
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
CID 154962458
1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
CID 158241991
4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene
CID 169258981
2-butoxy-1,8-difluoro-7-methylphenanthrene
CID 20821885

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene?
The IUPAC name of 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene (CID 118458293) is 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene.
What is the SMILES notation for 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene?
The canonical SMILES for 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene is CCCCOc1ccc2c(sc3c(F)c(OC)ccc32)c1F.
What is the InChIKey of 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene?
The InChIKey is CIWAUTUPABEBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-3-4-9-21-13-8-6-11-10-5-7-12(20-2)14(18)16(10)22-17(11)15(13)19/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-butoxy-4,6-difluoro-7-methoxydibenzothiophene?
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene 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-butoxy-4,6-difluoro-7-methoxydibenzothiophene is sourced from PubChem (CID 118458293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).