3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one

C16H17ClO2S — CID 105089342

IUPAC3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one
SMILESCCc1ccc(CC(=O)C(C)Oc2cccc(Cl)c2)s1
InChIInChI=1S/C16H17ClO2S/c1-3-14-7-8-15(20-14)10-16(18)11(2)19-13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3
InChIKeyOVCNNDXUYBAJPV-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.54
Rot. Bonds6

About 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one

3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one (PubChem CID 105089342) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one
PubChem CID105089342
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one
SMILESCCc1ccc(CC(=O)C(C)Oc2cccc(Cl)c2)s1
InChIInChI=1S/C16H17ClO2S/c1-3-14-7-8-15(20-14)10-16(18)11(2)19-13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3
InChIKeyOVCNNDXUYBAJPV-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenoxy)-1-(2-fluorophenyl)butan-2-one
CID 105079215
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
2-(3-chlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2933213
(2R)-2-(3-chlorophenoxy)-N,N-bis(2-methylpropyl)propanamide
CID 897565
2-(3-chlorophenoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 105111629
1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one
CID 79495454
(2S)-2-(3-chlorophenoxy)-N-(4-ethylphenyl)propanamide
CID 966199
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
4-(3-chlorophenoxy)-2-methylpent-1-en-3-one
CID 105113093

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one?
The IUPAC name of 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one (CID 105089342) is 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one?
The canonical SMILES for 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one is CCc1ccc(CC(=O)C(C)Oc2cccc(Cl)c2)s1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one?
The InChIKey is OVCNNDXUYBAJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-3-14-7-8-15(20-14)10-16(18)11(2)19-13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one?
3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one has a molecular weight of 308.83 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one is sourced from PubChem (CID 105089342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).