1-cyclohepta-1,4,6-trien-1-yldibenzothiophene

C19H14S — CID 145078987

IUPAC1-cyclohepta-1,4,6-trien-1-yldibenzothiophene
SMILESC1=CCC=C(c2cccc3sc4ccccc4c23)C=C1
InChIInChI=1S/C19H14S/c1-2-4-9-14(8-3-1)15-11-7-13-18-19(15)16-10-5-6-12-17(16)20-18/h1-3,5-13H,4H2
InChIKeyCZYXLLAYCAXWGS-UHFFFAOYSA-N
MW274.39 g/mol
LogP5.95
Rot. Bonds1

About 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene

1-cyclohepta-1,4,6-trien-1-yldibenzothiophene (PubChem CID 145078987) has the molecular formula C19H14S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene.

Molecular Properties

Compound Name1-cyclohepta-1,4,6-trien-1-yldibenzothiophene
PubChem CID145078987
Molecular FormulaC19H14S
Molecular Weight274.39 g/mol
Exact Mass274.08
IUPAC Name1-cyclohepta-1,4,6-trien-1-yldibenzothiophene
SMILESC1=CCC=C(c2cccc3sc4ccccc4c23)C=C1
InChIInChI=1S/C19H14S/c1-2-4-9-14(8-3-1)15-11-7-13-18-19(15)16-10-5-6-12-17(16)20-18/h1-3,5-13H,4H2
InChIKeyCZYXLLAYCAXWGS-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
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(4-dibenzothiophen-1-ylphenyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene?
The IUPAC name of 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene (CID 145078987) is 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene.
What is the SMILES notation for 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene?
The canonical SMILES for 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene is C1=CCC=C(c2cccc3sc4ccccc4c23)C=C1.
What is the InChIKey of 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene?
The InChIKey is CZYXLLAYCAXWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14S/c1-2-4-9-14(8-3-1)15-11-7-13-18-19(15)16-10-5-6-12-17(16)20-18/h1-3,5-13H,4H2.
What are the key properties of 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene?
1-cyclohepta-1,4,6-trien-1-yldibenzothiophene has a molecular weight of 274.39 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4,6-trien-1-yldibenzothiophene is sourced from PubChem (CID 145078987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).