3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran

C24H26F4O2S — CID 140909183

IUPAC3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran
SMILESCCCCSc1cc2oc3cc(C4CCC(OCC)CC4)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C24H26F4O2S/c1-3-5-10-31-18-12-17-20(24(28)22(18)26)19-16(30-17)11-15(21(25)23(19)27)13-6-8-14(9-7-13)29-4-2/h11-14H,3-10H2,1-2H3
InChIKeyZWGNZEYPSCYMGS-UHFFFAOYSA-N
MW454.53 g/mol
LogP8.10
Rot. Bonds7

About 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran

3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran (PubChem CID 140909183) has the molecular formula C24H26F4O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran.

Molecular Properties

Compound Name3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran
PubChem CID140909183
Molecular FormulaC24H26F4O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran
SMILESCCCCSc1cc2oc3cc(C4CCC(OCC)CC4)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C24H26F4O2S/c1-3-5-10-31-18-12-17-20(24(28)22(18)26)19-16(30-17)11-15(21(25)23(19)27)13-6-8-14(9-7-13)29-4-2/h11-14H,3-10H2,1-2H3
InChIKeyZWGNZEYPSCYMGS-UHFFFAOYSA-N
XLogP8.10
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 58.10
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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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran?
The IUPAC name of 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran (CID 140909183) is 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran.
What is the SMILES notation for 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran?
The canonical SMILES for 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran is CCCCSc1cc2oc3cc(C4CCC(OCC)CC4)c(F)c(F)c3c2c(F)c1F.
What is the InChIKey of 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran?
The InChIKey is ZWGNZEYPSCYMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4O2S/c1-3-5-10-31-18-12-17-20(24(28)22(18)26)19-16(30-17)11-15(21(25)23(19)27)13-6-8-14(9-7-13)29-4-2/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran?
3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran has a molecular weight of 454.53 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran is sourced from PubChem (CID 140909183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).