4,6-diethyldibenzothiophene

C16H16S — CID 641357

IUPAC4,6-diethyldibenzothiophene
SMILESCCc1cccc2c1sc1c(CC)cccc12
InChIInChI=1S/C16H16S/c1-3-11-7-5-9-13-14-10-6-8-12(4-2)16(14)17-15(11)13/h5-10H,3-4H2,1-2H3
InChIKeyUMQGGSYHJPHWFV-UHFFFAOYSA-N
MW240.37 g/mol
LogP5.18
Rot. Bonds2

About 4,6-diethyldibenzothiophene

4,6-diethyldibenzothiophene (PubChem CID 641357) has the molecular formula C16H16S and a molecular weight of 240.37 g/mol. Its IUPAC name is 4,6-diethyldibenzothiophene.

Molecular Properties

Compound Name4,6-diethyldibenzothiophene
PubChem CID641357
Molecular FormulaC16H16S
Molecular Weight240.37 g/mol
Exact Mass240.10
IUPAC Name4,6-diethyldibenzothiophene
SMILESCCc1cccc2c1sc1c(CC)cccc12
InChIInChI=1S/C16H16S/c1-3-11-7-5-9-13-14-10-6-8-12(4-2)16(14)17-15(11)13/h5-10H,3-4H2,1-2H3
InChIKeyUMQGGSYHJPHWFV-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethyldibenzothiophene?
The IUPAC name of 4,6-diethyldibenzothiophene (CID 641357) is 4,6-diethyldibenzothiophene.
What is the SMILES notation for 4,6-diethyldibenzothiophene?
The canonical SMILES for 4,6-diethyldibenzothiophene is CCc1cccc2c1sc1c(CC)cccc12.
What is the InChIKey of 4,6-diethyldibenzothiophene?
The InChIKey is UMQGGSYHJPHWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S/c1-3-11-7-5-9-13-14-10-6-8-12(4-2)16(14)17-15(11)13/h5-10H,3-4H2,1-2H3.
What are the key properties of 4,6-diethyldibenzothiophene?
4,6-diethyldibenzothiophene has a molecular weight of 240.37 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyldibenzothiophene is sourced from PubChem (CID 641357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).