3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran

C21H22F2O2S — CID 146324940

IUPAC3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran
SMILESCCCCOc1ccc2c(oc3c(F)c(SC4CCCC4)ccc32)c1F
InChIInChI=1S/C21H22F2O2S/c1-2-3-12-24-16-10-8-14-15-9-11-17(26-13-6-4-5-7-13)19(23)21(15)25-20(14)18(16)22/h8-11,13H,2-7,12H2,1H3
InChIKeyDQSIITXVAKTNPQ-UHFFFAOYSA-N
MW376.47 g/mol
LogP7.08
Rot. Bonds6

About 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran

3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran (PubChem CID 146324940) has the molecular formula C21H22F2O2S and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran.

Molecular Properties

Compound Name3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran
PubChem CID146324940
Molecular FormulaC21H22F2O2S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran
SMILESCCCCOc1ccc2c(oc3c(F)c(SC4CCCC4)ccc32)c1F
InChIInChI=1S/C21H22F2O2S/c1-2-3-12-24-16-10-8-14-15-9-11-17(26-13-6-4-5-7-13)19(23)21(15)25-20(14)18(16)22/h8-11,13H,2-7,12H2,1H3
InChIKeyDQSIITXVAKTNPQ-UHFFFAOYSA-N
XLogP7.08
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 57.08
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-7-(cyclopentylmethoxy)-4,6-difluorodibenzofuran
CID 134454098
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755
3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
CID 121245762
3-ethoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372758
(1R)-1-(7-butoxy-4,6-difluorodibenzofuran-3-yl)propan-1-ol
CID 125490777
(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol
CID 125490766
3-ethyl-4,6-difluoro-7-propoxydibenzofuran
CID 142394291
4,6-difluoro-3-propoxy-7-propyldibenzofuran
CID 118372761
4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran
CID 122606063
4,6-difluoro-7-(4-methylpentoxy)dibenzofuran-3-ol
CID 123550664
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran?
The IUPAC name of 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran (CID 146324940) is 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran.
What is the SMILES notation for 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran?
The canonical SMILES for 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran is CCCCOc1ccc2c(oc3c(F)c(SC4CCCC4)ccc32)c1F.
What is the InChIKey of 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran?
The InChIKey is DQSIITXVAKTNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O2S/c1-2-3-12-24-16-10-8-14-15-9-11-17(26-13-6-4-5-7-13)19(23)21(15)25-20(14)18(16)22/h8-11,13H,2-7,12H2,1H3.
What are the key properties of 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran?
3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran has a molecular weight of 376.47 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran is sourced from PubChem (CID 146324940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).