ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate

C13H14Cl2O3S — CID 43801775

IUPACethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O3S/c1-3-18-12(16)7-19-8(2)13(17)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3
InChIKeyLTQZSYULBHOJIH-UHFFFAOYSA-N
MW321.23 g/mol
LogP3.86
Rot. Bonds6

About ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 43801775) has the molecular formula C13H14Cl2O3S and a molecular weight of 321.23 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
PubChem CID43801775
Molecular FormulaC13H14Cl2O3S
Molecular Weight321.23 g/mol
Exact Mass320.00
IUPAC Nameethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O3S/c1-3-18-12(16)7-19-8(2)13(17)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3
InChIKeyLTQZSYULBHOJIH-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 8604540
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CID 10473716
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate
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ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 85010740
ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 43618307
1-(2,4-dichlorophenyl)-2-(2-ethoxyethoxy)propan-1-one
CID 43798400
1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 62306346
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
CID 141279955
1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
CID 64639669
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate (CID 43801775) is ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CSC(C)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is LTQZSYULBHOJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3S/c1-3-18-12(16)7-19-8(2)13(17)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 321.23 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 43801775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).