3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene

C20H12F4OS — CID 118458286

IUPAC3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene
SMILESCc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)c(F)c1F
InChIInChI=1S/C20H12F4OS/c1-9-4-7-13(17(23)15(9)21)25-14-8-6-12-11-5-3-10(2)16(22)19(11)26-20(12)18(14)24/h3-8H,1-2H3
InChIKeyUCVSRLRFPISAQX-UHFFFAOYSA-N
MW376.37 g/mol
LogP7.02
Rot. Bonds2

About 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene

3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene (PubChem CID 118458286) has the molecular formula C20H12F4OS and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene.

Molecular Properties

Compound Name3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene
PubChem CID118458286
Molecular FormulaC20H12F4OS
Molecular Weight376.37 g/mol
Exact Mass376.05
IUPAC Name3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene
SMILESCc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)c(F)c1F
InChIInChI=1S/C20H12F4OS/c1-9-4-7-13(17(23)15(9)21)25-14-8-6-12-11-5-3-10(2)16(22)19(11)26-20(12)18(14)24/h3-8H,1-2H3
InChIKeyUCVSRLRFPISAQX-UHFFFAOYSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene?
The IUPAC name of 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene (CID 118458286) is 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene.
What is the SMILES notation for 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene?
The canonical SMILES for 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene is Cc1ccc(Oc2ccc3c(sc4c(F)c(C)ccc43)c2F)c(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene?
The InChIKey is UCVSRLRFPISAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4OS/c1-9-4-7-13(17(23)15(9)21)25-14-8-6-12-11-5-3-10(2)16(22)19(11)26-20(12)18(14)24/h3-8H,1-2H3.
What are the key properties of 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene?
3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene has a molecular weight of 376.37 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene is sourced from PubChem (CID 118458286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).