2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone

C16H16Cl2O2S — CID 115492871

IUPAC2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESCCCCc1ccc(OCC(=O)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C16H16Cl2O2S/c1-2-3-4-11-5-7-12(8-6-11)20-10-14(19)13-9-15(17)21-16(13)18/h5-9H,2-4,10H2,1H3
InChIKeyRADCFBBLHJPVPU-UHFFFAOYSA-N
MW343.28 g/mol
LogP5.66
Rot. Bonds7

About 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone

2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone (PubChem CID 115492871) has the molecular formula C16H16Cl2O2S and a molecular weight of 343.28 g/mol. Its IUPAC name is 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone
PubChem CID115492871
Molecular FormulaC16H16Cl2O2S
Molecular Weight343.28 g/mol
Exact Mass342.02
IUPAC Name2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESCCCCc1ccc(OCC(=O)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C16H16Cl2O2S/c1-2-3-4-11-5-7-12(8-6-11)20-10-14(19)13-9-15(17)21-16(13)18/h5-9H,2-4,10H2,1H3
InChIKeyRADCFBBLHJPVPU-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.28
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-2-[4-(2-methoxyethyl)phenoxy]ethanone
CID 43220131
1-(2,5-dichlorothiophen-3-yl)-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 60652429
1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60652315
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
1-(4-butylphenoxy)-3-methylbutan-2-one
CID 115492859
1-(2,5-dichlorothiophen-3-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612904
2-(4-octylphenoxy)acetic acid
CID 27145
2-(4-butylphenoxy)-1-cyclopropylethanone
CID 115492850
2-(4-nonylphenoxy)acetamide
CID 54388059
2-(4-butylphenoxy)-1-cyclopentylethanone
CID 104752178
6-(4-butylphenoxy)hexan-2-one
CID 115492852
1-(2,5-dichlorothiophen-3-yl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone
CID 104563843

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The IUPAC name of 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone (CID 115492871) is 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The canonical SMILES for 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone is CCCCc1ccc(OCC(=O)c2cc(Cl)sc2Cl)cc1.
What is the InChIKey of 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The InChIKey is RADCFBBLHJPVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O2S/c1-2-3-4-11-5-7-12(8-6-11)20-10-14(19)13-9-15(17)21-16(13)18/h5-9H,2-4,10H2,1H3.
What are the key properties of 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone?
2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone has a molecular weight of 343.28 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone is sourced from PubChem (CID 115492871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).