1-(4-butyl-2-fluorophenyl)dibenzothiophene

C22H19FS — CID 174693369

IUPAC1-(4-butyl-2-fluorophenyl)dibenzothiophene
SMILESCCCCc1ccc(-c2cccc3sc4ccccc4c23)c(F)c1
InChIInChI=1S/C22H19FS/c1-2-3-7-15-12-13-16(19(23)14-15)17-9-6-11-21-22(17)18-8-4-5-10-20(18)24-21/h4-6,8-14H,2-3,7H2,1H3
InChIKeyJESWCELNAYKCJF-UHFFFAOYSA-N
MW334.46 g/mol
LogP7.20
Rot. Bonds4

About 1-(4-butyl-2-fluorophenyl)dibenzothiophene

1-(4-butyl-2-fluorophenyl)dibenzothiophene (PubChem CID 174693369) has the molecular formula C22H19FS and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(4-butyl-2-fluorophenyl)dibenzothiophene.

Molecular Properties

Compound Name1-(4-butyl-2-fluorophenyl)dibenzothiophene
PubChem CID174693369
Molecular FormulaC22H19FS
Molecular Weight334.46 g/mol
Exact Mass334.12
IUPAC Name1-(4-butyl-2-fluorophenyl)dibenzothiophene
SMILESCCCCc1ccc(-c2cccc3sc4ccccc4c23)c(F)c1
InChIInChI=1S/C22H19FS/c1-2-3-7-15-12-13-16(19(23)14-15)17-9-6-11-21-22(17)18-8-4-5-10-20(18)24-21/h4-6,8-14H,2-3,7H2,1H3
InChIKeyJESWCELNAYKCJF-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
6-[10-[3-(4-butylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 170093210
1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 156577618
1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989327
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1-methyldibenzothiophene
CID 23839

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-2-fluorophenyl)dibenzothiophene?
The IUPAC name of 1-(4-butyl-2-fluorophenyl)dibenzothiophene (CID 174693369) is 1-(4-butyl-2-fluorophenyl)dibenzothiophene.
What is the SMILES notation for 1-(4-butyl-2-fluorophenyl)dibenzothiophene?
The canonical SMILES for 1-(4-butyl-2-fluorophenyl)dibenzothiophene is CCCCc1ccc(-c2cccc3sc4ccccc4c23)c(F)c1.
What is the InChIKey of 1-(4-butyl-2-fluorophenyl)dibenzothiophene?
The InChIKey is JESWCELNAYKCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FS/c1-2-3-7-15-12-13-16(19(23)14-15)17-9-6-11-21-22(17)18-8-4-5-10-20(18)24-21/h4-6,8-14H,2-3,7H2,1H3.
What are the key properties of 1-(4-butyl-2-fluorophenyl)dibenzothiophene?
1-(4-butyl-2-fluorophenyl)dibenzothiophene has a molecular weight of 334.46 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-2-fluorophenyl)dibenzothiophene is sourced from PubChem (CID 174693369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).