1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone

C14H20Cl2O2S — CID 43800418

IUPAC1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone
SMILESCCCCC(CC)COCC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H20Cl2O2S/c1-3-5-6-10(4-2)8-18-9-12(17)11-7-13(15)19-14(11)16/h7,10H,3-6,8-9H2,1-2H3
InChIKeyFJPHDMVPHQGBSF-UHFFFAOYSA-N
MW323.29 g/mol
LogP5.47
Rot. Bonds9

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

1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone (PubChem CID 43800418) has the molecular formula C14H20Cl2O2S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone
PubChem CID43800418
Molecular FormulaC14H20Cl2O2S
Molecular Weight323.29 g/mol
Exact Mass322.06
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone
SMILESCCCCC(CC)COCC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H20Cl2O2S/c1-3-5-6-10(4-2)8-18-9-12(17)11-7-13(15)19-14(11)16/h7,10H,3-6,8-9H2,1-2H3
InChIKeyFJPHDMVPHQGBSF-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone
CID 43800419
2-(2-ethylhexoxy)acetic acid
CID 11651287
1-(2,5-dichlorothiophen-3-yl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone
CID 104563843
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
1-(2-ethylhexoxy)-3-methylbutan-2-one
CID 79396410
2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 115492871
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
1-(2,5-dichlorothiophen-3-yl)-2-ethylbutan-1-one
CID 43344748
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
1-(2,5-dichlorothiophen-3-yl)-2-[(4-methoxyphenyl)methoxy]ethanone
CID 62031401
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone (CID 43800418) is 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone is CCCCC(CC)COCC(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
The InChIKey is FJPHDMVPHQGBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O2S/c1-3-5-6-10(4-2)8-18-9-12(17)11-7-13(15)19-14(11)16/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone has a molecular weight of 323.29 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone is sourced from PubChem (CID 43800418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).