1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one

C14H10OS — CID 18175426

IUPAC1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2cccs2)cc1
InChIInChI=1S/C14H10OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-7,10H,1H3
InChIKeyWIXYJRNVXGHIFD-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.29
Rot. Bonds1

About 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one

1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one (PubChem CID 18175426) has the molecular formula C14H10OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
PubChem CID18175426
Molecular FormulaC14H10OS
Molecular Weight226.30 g/mol
Exact Mass226.05
IUPAC Name1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2cccs2)cc1
InChIInChI=1S/C14H10OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-7,10H,1H3
InChIKeyWIXYJRNVXGHIFD-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorophenyl)phenyl]-3-thiophen-2-ylprop-2-yn-1-one
CID 18175536
1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one
CID 15211026
[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate
CID 154710574
3-(dimethylamino)-1-(4-methylphenyl)prop-2-yn-1-one
CID 116825428
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618
(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 7036020
2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
CID 44519880
methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate
CID 155746444
2-[2-[methyl(2-thiophen-2-ylethynyl)phosphoryl]ethynyl]thiophene
CID 164687205
1-(4-methylphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 60650537
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one
CID 11196029
1-(4-methylphenyl)-2-[4-[4-(2-oxo-2-thiophen-2-ylethyl)benzoyl]phenyl]ethanone
CID 158137220

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one (CID 18175426) is 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one is Cc1ccc(C(=O)C#Cc2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one?
The InChIKey is WIXYJRNVXGHIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-7,10H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one?
1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one has a molecular weight of 226.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one is sourced from PubChem (CID 18175426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).