2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene

C20H17ClS — CID 166898686

IUPAC2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene
SMILESCS1(C)c2ccccc2-c2cc(-c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C20H17ClS/c1-22(2)19-6-4-3-5-17(19)18-13-15(9-12-20(18)22)14-7-10-16(21)11-8-14/h3-13H,1-2H3
InChIKeyGALUYXLOQPXSNM-UHFFFAOYSA-N
MW324.88 g/mol
LogP6.47
Rot. Bonds1

About 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene

2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene (PubChem CID 166898686) has the molecular formula C20H17ClS and a molecular weight of 324.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene
PubChem CID166898686
Molecular FormulaC20H17ClS
Molecular Weight324.88 g/mol
Exact Mass324.07
IUPAC Name2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene
SMILESCS1(C)c2ccccc2-c2cc(-c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C20H17ClS/c1-22(2)19-6-4-3-5-17(19)18-13-15(9-12-20(18)22)14-7-10-16(21)11-8-14/h3-13H,1-2H3
InChIKeyGALUYXLOQPXSNM-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.88
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene?
The IUPAC name of 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene (CID 166898686) is 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene.
What is the SMILES notation for 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene?
The canonical SMILES for 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene is CS1(C)c2ccccc2-c2cc(-c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene?
The InChIKey is GALUYXLOQPXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClS/c1-22(2)19-6-4-3-5-17(19)18-13-15(9-12-20(18)22)14-7-10-16(21)11-8-14/h3-13H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene?
2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene has a molecular weight of 324.88 g/mol, XLogP of 6.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene is sourced from PubChem (CID 166898686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).