2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone

C18H22O2S — CID 107666360

IUPAC2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCCC(C)c1ccc(OCC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H22O2S/c1-5-12(2)15-6-8-16(9-7-15)20-11-18(19)17-10-13(3)21-14(17)4/h6-10,12H,5,11H2,1-4H3
InChIKeyDLTJLIAZLNMNMI-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.14
Rot. Bonds6

About 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone

2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 107666360) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
PubChem CID107666360
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCCC(C)c1ccc(OCC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H22O2S/c1-5-12(2)15-6-8-16(9-7-15)20-11-18(19)17-10-13(3)21-14(17)4/h6-10,12H,5,11H2,1-4H3
InChIKeyDLTJLIAZLNMNMI-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone with MolForge

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43612546
2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 7604377
2-(3,5-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612324
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
2-(3-chlorophenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662425
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
2-(2-bromo-4-methoxyphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 104708049
2-(2,4-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612483
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798594
1-(2,5-dimethylthiophen-3-yl)-2-[3-(methoxymethyl)phenoxy]ethanone
CID 63986786

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone (CID 107666360) is 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone is CCC(C)c1ccc(OCC(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is DLTJLIAZLNMNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-5-12(2)15-6-8-16(9-7-15)20-11-18(19)17-10-13(3)21-14(17)4/h6-10,12H,5,11H2,1-4H3.
What are the key properties of 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 302.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 107666360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).