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

C22H26F2O2S — CID 118458309

IUPAC3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
SMILESCCCCCCOc1ccc2c(sc3c(F)c(OCCCC)ccc32)c1F
InChIInChI=1S/C22H26F2O2S/c1-3-5-7-8-14-26-18-12-10-16-15-9-11-17(25-13-6-4-2)19(23)21(15)27-22(16)20(18)24/h9-12H,3-8,13-14H2,1-2H3
InChIKeyHLPZCSWACPGYER-UHFFFAOYSA-N
MW392.51 g/mol
LogP7.47
Rot. Bonds10

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

3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene (PubChem CID 118458309) has the molecular formula C22H26F2O2S and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene.

Molecular Properties

Compound Name3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
PubChem CID118458309
Molecular FormulaC22H26F2O2S
Molecular Weight392.51 g/mol
Exact Mass392.16
IUPAC Name3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
SMILESCCCCCCOc1ccc2c(sc3c(F)c(OCCCC)ccc32)c1F
InChIInChI=1S/C22H26F2O2S/c1-3-5-7-8-14-26-18-12-10-16-15-9-11-17(25-13-6-4-2)19(23)21(15)27-22(16)20(18)24/h9-12H,3-8,13-14H2,1-2H3
InChIKeyHLPZCSWACPGYER-UHFFFAOYSA-N
XLogP7.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 57.47
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-methoxydibenzothiophene
CID 118458293
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
CID 154962458
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
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-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
1,8-difluoro-2-hexoxy-7-methylphenanthrene
CID 20821878
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
CID 139679653

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene?
The IUPAC name of 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene (CID 118458309) is 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene.
What is the SMILES notation for 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene?
The canonical SMILES for 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene is CCCCCCOc1ccc2c(sc3c(F)c(OCCCC)ccc32)c1F.
What is the InChIKey of 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene?
The InChIKey is HLPZCSWACPGYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O2S/c1-3-5-7-8-14-26-18-12-10-16-15-9-11-17(25-13-6-4-2)19(23)21(15)27-22(16)20(18)24/h9-12H,3-8,13-14H2,1-2H3.
What are the key properties of 3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene?
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene has a molecular weight of 392.51 g/mol, XLogP of 7.47, 10 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-hexoxydibenzothiophene is sourced from PubChem (CID 118458309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).