1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one

C21H18OS2 — CID 143015624

IUPAC1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one
SMILESCCSc1ccc(C#CC(=O)C#Cc2ccc(SCC)cc2)cc1
InChIInChI=1S/C21H18OS2/c1-3-23-20-13-7-17(8-14-20)5-11-19(22)12-6-18-9-15-21(16-10-18)24-4-2/h7-10,13-16H,3-4H2,1-2H3
InChIKeyGTQNIIYXPOIQOC-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.88
Rot. Bonds4

About 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one

1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one (PubChem CID 143015624) has the molecular formula C21H18OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one
PubChem CID143015624
Molecular FormulaC21H18OS2
Molecular Weight350.51 g/mol
Exact Mass350.08
IUPAC Name1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one
SMILESCCSc1ccc(C#CC(=O)C#Cc2ccc(SCC)cc2)cc1
InChIInChI=1S/C21H18OS2/c1-3-23-20-13-7-17(8-14-20)5-11-19(22)12-6-18-9-15-21(16-10-18)24-4-2/h7-10,13-16H,3-4H2,1-2H3
InChIKeyGTQNIIYXPOIQOC-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
1-chloro-4-ethylsulfanylbenzene
CID 5324154
2-cyclopentyl-1-(4-ethylsulfanylphenyl)ethanone
CID 106848056

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one (CID 143015624) is 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one is CCSc1ccc(C#CC(=O)C#Cc2ccc(SCC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one?
The InChIKey is GTQNIIYXPOIQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS2/c1-3-23-20-13-7-17(8-14-20)5-11-19(22)12-6-18-9-15-21(16-10-18)24-4-2/h7-10,13-16H,3-4H2,1-2H3.
What are the key properties of 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one?
1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one has a molecular weight of 350.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one is sourced from PubChem (CID 143015624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).