3-[4-(2-methylpropyl)phenyl]dibenzothiophene

C22H20S — CID 170134623

IUPAC3-[4-(2-methylpropyl)phenyl]dibenzothiophene
SMILESCC(C)Cc1ccc(-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C22H20S/c1-15(2)13-16-7-9-17(10-8-16)18-11-12-20-19-5-3-4-6-21(19)23-22(20)14-18/h3-12,14-15H,13H2,1-2H3
InChIKeyGKTMVGFBCONZFA-UHFFFAOYSA-N
MW316.47 g/mol
LogP6.92
Rot. Bonds3

About 3-[4-(2-methylpropyl)phenyl]dibenzothiophene

3-[4-(2-methylpropyl)phenyl]dibenzothiophene (PubChem CID 170134623) has the molecular formula C22H20S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)phenyl]dibenzothiophene
PubChem CID170134623
Molecular FormulaC22H20S
Molecular Weight316.47 g/mol
Exact Mass316.13
IUPAC Name3-[4-(2-methylpropyl)phenyl]dibenzothiophene
SMILESCC(C)Cc1ccc(-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C22H20S/c1-15(2)13-16-7-9-17(10-8-16)18-11-12-20-19-5-3-4-6-21(19)23-22(20)14-18/h3-12,14-15H,13H2,1-2H3
InChIKeyGKTMVGFBCONZFA-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[4-(4-ethylphenyl)phenyl]phenyl]dibenzothiophene
CID 126745943
3-[4-(2-methylpropyl)phenyl]-9H-carbazole
CID 66615207
3-(4-propan-2-ylnaphthalen-1-yl)dibenzothiophene
CID 67964023
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
CID 164761186
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
3-(3-iodophenyl)dibenzothiophene
CID 156570976
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 158740959
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)phenyl]dibenzothiophene?
The IUPAC name of 3-[4-(2-methylpropyl)phenyl]dibenzothiophene (CID 170134623) is 3-[4-(2-methylpropyl)phenyl]dibenzothiophene.
What is the SMILES notation for 3-[4-(2-methylpropyl)phenyl]dibenzothiophene?
The canonical SMILES for 3-[4-(2-methylpropyl)phenyl]dibenzothiophene is CC(C)Cc1ccc(-c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 3-[4-(2-methylpropyl)phenyl]dibenzothiophene?
The InChIKey is GKTMVGFBCONZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20S/c1-15(2)13-16-7-9-17(10-8-16)18-11-12-20-19-5-3-4-6-21(19)23-22(20)14-18/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropyl)phenyl]dibenzothiophene?
3-[4-(2-methylpropyl)phenyl]dibenzothiophene has a molecular weight of 316.47 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)phenyl]dibenzothiophene is sourced from PubChem (CID 170134623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).