1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one

C11H15ClO2S — CID 116707702

IUPAC1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C11H15ClO2S/c1-3-10(14-4-2)9(13)7-8-5-6-11(12)15-8/h5-6,10H,3-4,7H2,1-2H3
InChIKeyKKYTXSJCABHWND-UHFFFAOYSA-N
MW246.76 g/mol
LogP3.33
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one

1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one (PubChem CID 116707702) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one
PubChem CID116707702
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C11H15ClO2S/c1-3-10(14-4-2)9(13)7-8-5-6-11(12)15-8/h5-6,10H,3-4,7H2,1-2H3
InChIKeyKKYTXSJCABHWND-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(5-chlorothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 116611485
1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one
CID 79495454
ethyl 2-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 62962765
3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one
CID 116597969
1-(5-chlorothiophen-2-yl)butan-2-amine;hydrochloride
CID 170888362
ethyl (2S)-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-3-hydroxypropanoate
CID 124854439
2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone
CID 116748987
(2S)-2-[(5-chlorothiophen-2-yl)methoxy]propanoic acid
CID 104876424
ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate
CID 106036934
1-(5-chlorothiophen-2-yl)-3-(3-ethoxycyclobutyl)propan-2-one
CID 103167780
1-amino-3-(5-chlorothiophen-2-yl)-1-thiophen-2-ylpropan-2-one
CID 116601595
1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one (CID 116707702) is 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one is CCOC(CC)C(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one?
The InChIKey is KKYTXSJCABHWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-3-10(14-4-2)9(13)7-8-5-6-11(12)15-8/h5-6,10H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one?
1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one has a molecular weight of 246.76 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one is sourced from PubChem (CID 116707702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).