3-tert-butyl-4,6-difluorodibenzothiophene

C16H14F2S — CID 153242561

IUPAC3-tert-butyl-4,6-difluorodibenzothiophene
SMILESCC(C)(C)c1ccc2c(sc3c(F)cccc32)c1F
InChIInChI=1S/C16H14F2S/c1-16(2,3)11-8-7-10-9-5-4-6-12(17)14(9)19-15(10)13(11)18/h4-8H,1-3H3
InChIKeyWRSOVPKVNCFLMM-UHFFFAOYSA-N
MW276.35 g/mol
LogP5.63
Rot. Bonds

About 3-tert-butyl-4,6-difluorodibenzothiophene

3-tert-butyl-4,6-difluorodibenzothiophene (PubChem CID 153242561) has the molecular formula C16H14F2S and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-tert-butyl-4,6-difluorodibenzothiophene.

Molecular Properties

Compound Name3-tert-butyl-4,6-difluorodibenzothiophene
PubChem CID153242561
Molecular FormulaC16H14F2S
Molecular Weight276.35 g/mol
Exact Mass276.08
IUPAC Name3-tert-butyl-4,6-difluorodibenzothiophene
SMILESCC(C)(C)c1ccc2c(sc3c(F)cccc32)c1F
InChIInChI=1S/C16H14F2S/c1-16(2,3)11-8-7-10-9-5-4-6-12(17)14(9)19-15(10)13(11)18/h4-8H,1-3H3
InChIKeyWRSOVPKVNCFLMM-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.35
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-tert-butylphenyl)-6-fluoro-N-methyldibenzothiophen-4-amine
CID 134528024
1-tert-butyl-5-fluoronaphthalene
CID 14176344
3-(4,6-difluorodibenzothiophen-3-yl)propanal
CID 170032157
3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene
CID 146254048
6-fluoro-N-methyl-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 134528026
4,5-ditert-butyl-1-fluoronaphthalene
CID 162194038
4,6-difluoro-3,7-dimethyldibenzothiophene;ethane
CID 158727603
2-bromo-7-fluoro-3-methyl-1-benzothiophene
CID 131080274
4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene
CID 137383925
6-tert-butyl-N-(4-fluorophenyl)-N-methyldibenzothiophen-4-amine
CID 138652843
3-chloro-2,7-difluoro-1-benzothiophene
CID 130926138
7-fluoro-2,3-diiodo-1-benzothiophene
CID 130925510

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,6-difluorodibenzothiophene?
The IUPAC name of 3-tert-butyl-4,6-difluorodibenzothiophene (CID 153242561) is 3-tert-butyl-4,6-difluorodibenzothiophene.
What is the SMILES notation for 3-tert-butyl-4,6-difluorodibenzothiophene?
The canonical SMILES for 3-tert-butyl-4,6-difluorodibenzothiophene is CC(C)(C)c1ccc2c(sc3c(F)cccc32)c1F.
What is the InChIKey of 3-tert-butyl-4,6-difluorodibenzothiophene?
The InChIKey is WRSOVPKVNCFLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2S/c1-16(2,3)11-8-7-10-9-5-4-6-12(17)14(9)19-15(10)13(11)18/h4-8H,1-3H3.
What are the key properties of 3-tert-butyl-4,6-difluorodibenzothiophene?
3-tert-butyl-4,6-difluorodibenzothiophene has a molecular weight of 276.35 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,6-difluorodibenzothiophene is sourced from PubChem (CID 153242561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).