1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one

C17H20O2S — CID 63567770

IUPAC1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
SMILESCc1cc(C)c(OCCCC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C17H20O2S/c1-12-10-13(2)17(14(3)11-12)19-8-4-6-15(18)16-7-5-9-20-16/h5,7,9-11H,4,6,8H2,1-3H3
InChIKeyLCOOKPHURJNGJC-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.72
Rot. Bonds6

About 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one

1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one (PubChem CID 63567770) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
PubChem CID63567770
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
SMILESCc1cc(C)c(OCCCC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C17H20O2S/c1-12-10-13(2)17(14(3)11-12)19-8-4-6-15(18)16-7-5-9-20-16/h5,7,9-11H,4,6,8H2,1-3H3
InChIKeyLCOOKPHURJNGJC-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.72
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

4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 63567072
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
4-(2-fluoro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 107659455
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
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-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
CID 60625178
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one?
The IUPAC name of 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one (CID 63567770) is 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one.
What is the SMILES notation for 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one?
The canonical SMILES for 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one is Cc1cc(C)c(OCCCC(=O)c2cccs2)c(C)c1.
What is the InChIKey of 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one?
The InChIKey is LCOOKPHURJNGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-12-10-13(2)17(14(3)11-12)19-8-4-6-15(18)16-7-5-9-20-16/h5,7,9-11H,4,6,8H2,1-3H3.
What are the key properties of 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one?
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one has a molecular weight of 288.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one is sourced from PubChem (CID 63567770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).