1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran

C20H20F4OS — CID 140909199

IUPAC1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran
SMILESCCCCCSc1cc2oc3cc(CCC)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C20H20F4OS/c1-3-5-6-8-26-14-10-13-16(20(24)18(14)22)15-12(25-13)9-11(7-4-2)17(21)19(15)23/h9-10H,3-8H2,1-2H3
InChIKeyOYBWKTKUJLYJOO-UHFFFAOYSA-N
MW384.44 g/mol
LogP7.38
Rot. Bonds7

About 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran

1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran (PubChem CID 140909199) has the molecular formula C20H20F4OS and a molecular weight of 384.44 g/mol. Its IUPAC name is 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran.

Molecular Properties

Compound Name1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran
PubChem CID140909199
Molecular FormulaC20H20F4OS
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Name1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran
SMILESCCCCCSc1cc2oc3cc(CCC)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C20H20F4OS/c1-3-5-6-8-26-14-10-13-16(20(24)18(14)22)15-12(25-13)9-11(7-4-2)17(21)19(15)23/h9-10H,3-8H2,1-2H3
InChIKeyOYBWKTKUJLYJOO-UHFFFAOYSA-N
XLogP7.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 57.38
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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Frequently Asked Questions

What is the IUPAC name of 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran?
The IUPAC name of 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran (CID 140909199) is 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran.
What is the SMILES notation for 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran?
The canonical SMILES for 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran is CCCCCSc1cc2oc3cc(CCC)c(F)c(F)c3c2c(F)c1F.
What is the InChIKey of 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran?
The InChIKey is OYBWKTKUJLYJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4OS/c1-3-5-6-8-26-14-10-13-16(20(24)18(14)22)15-12(25-13)9-11(7-4-2)17(21)19(15)23/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran?
1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran has a molecular weight of 384.44 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8,9-tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran is sourced from PubChem (CID 140909199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).