1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one

C18H18OS — CID 14349163

IUPAC1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C18H18OS/c1-2-3-4-10-18(19)16-8-5-7-15(14-16)11-12-17-9-6-13-20-17/h5-9,13-14H,2-4,10H2,1H3
InChIKeyBOBHVUIIFUKCCJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.91
Rot. Bonds5

About 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one

1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one (PubChem CID 14349163) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one
PubChem CID14349163
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C18H18OS/c1-2-3-4-10-18(19)16-8-5-7-15(14-16)11-12-17-9-6-13-20-17/h5-9,13-14H,2-4,10H2,1H3
InChIKeyBOBHVUIIFUKCCJ-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylphenyl)nonan-1-one
CID 159969230
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CID 146009457
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CID 33025180
1-(3-ethylphenyl)octan-1-one
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CID 116548502
1-(3-aminophenyl)undecan-1-one
CID 116548557
1-(3-propylphenyl)heptan-1-one
CID 115812204
3-(diethylsulfamoyl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594167
1-phenylheptadecan-1-one
CID 577626
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid
CID 160612211
2-propyl-5-(2-thiophen-2-ylethynyl)benzene-1,3-diol
CID 151992408

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one?
The IUPAC name of 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one (CID 14349163) is 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one.
What is the SMILES notation for 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one?
The canonical SMILES for 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one is CCCCCC(=O)c1cccc(C#Cc2cccs2)c1.
What is the InChIKey of 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one?
The InChIKey is BOBHVUIIFUKCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-2-3-4-10-18(19)16-8-5-7-15(14-16)11-12-17-9-6-13-20-17/h5-9,13-14H,2-4,10H2,1H3.
What are the key properties of 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one?
1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one has a molecular weight of 282.41 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-thiophen-2-ylethynyl)phenyl]hexan-1-one is sourced from PubChem (CID 14349163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).