4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one

C16H18O2S — CID 43793557

IUPAC4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1ccc(OCCCC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C16H18O2S/c1-12-7-8-15(13(2)11-12)18-9-3-5-14(17)16-6-4-10-19-16/h4,6-8,10-11H,3,5,9H2,1-2H3
InChIKeyNEIUTYOCHYDSFZ-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.41
Rot. Bonds6

About 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one

4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 43793557) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
PubChem CID43793557
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1ccc(OCCCC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C16H18O2S/c1-12-7-8-15(13(2)11-12)18-9-3-5-14(17)16-6-4-10-19-16/h4,6-8,10-11H,3,5,9H2,1-2H3
InChIKeyNEIUTYOCHYDSFZ-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
4-(2-fluoro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 107659455
4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 63567072
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
CID 60625178
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-(2,3-dichlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 60656845

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one (CID 43793557) is 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one is Cc1ccc(OCCCC(=O)c2cccs2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is NEIUTYOCHYDSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-12-7-8-15(13(2)11-12)18-9-3-5-14(17)16-6-4-10-19-16/h4,6-8,10-11H,3,5,9H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 274.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 43793557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).