4,6-difluoro-3,7-dipropoxydibenzothiophene

C18H18F2O2S — CID 118458295

IUPAC4,6-difluoro-3,7-dipropoxydibenzothiophene
SMILESCCCOc1ccc2c(sc3c(F)c(OCCC)ccc32)c1F
InChIInChI=1S/C18H18F2O2S/c1-3-9-21-13-7-5-11-12-6-8-14(22-10-4-2)16(20)18(12)23-17(11)15(13)19/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGVRPRMMFMALWMS-UHFFFAOYSA-N
MW336.40 g/mol
LogP5.91
Rot. Bonds6

About 4,6-difluoro-3,7-dipropoxydibenzothiophene

4,6-difluoro-3,7-dipropoxydibenzothiophene (PubChem CID 118458295) has the molecular formula C18H18F2O2S and a molecular weight of 336.40 g/mol. Its IUPAC name is 4,6-difluoro-3,7-dipropoxydibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3,7-dipropoxydibenzothiophene
PubChem CID118458295
Molecular FormulaC18H18F2O2S
Molecular Weight336.40 g/mol
Exact Mass336.10
IUPAC Name4,6-difluoro-3,7-dipropoxydibenzothiophene
SMILESCCCOc1ccc2c(sc3c(F)c(OCCC)ccc32)c1F
InChIInChI=1S/C18H18F2O2S/c1-3-9-21-13-7-5-11-12-6-8-14(22-10-4-2)16(20)18(12)23-17(11)15(13)19/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGVRPRMMFMALWMS-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3,7-dipropoxydibenzothiophene?
The IUPAC name of 4,6-difluoro-3,7-dipropoxydibenzothiophene (CID 118458295) is 4,6-difluoro-3,7-dipropoxydibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3,7-dipropoxydibenzothiophene?
The canonical SMILES for 4,6-difluoro-3,7-dipropoxydibenzothiophene is CCCOc1ccc2c(sc3c(F)c(OCCC)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-3,7-dipropoxydibenzothiophene?
The InChIKey is GVRPRMMFMALWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O2S/c1-3-9-21-13-7-5-11-12-6-8-14(22-10-4-2)16(20)18(12)23-17(11)15(13)19/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 4,6-difluoro-3,7-dipropoxydibenzothiophene?
4,6-difluoro-3,7-dipropoxydibenzothiophene has a molecular weight of 336.40 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3,7-dipropoxydibenzothiophene is sourced from PubChem (CID 118458295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).