ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate

C13H16O3S — CID 117384303

IUPACethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(SC)cc(C)c1C
InChIInChI=1S/C13H16O3S/c1-5-16-13(15)12(14)11-7-10(17-4)6-8(2)9(11)3/h6-7H,5H2,1-4H3
InChIKeySJLSZFMKZONZJR-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.77
Rot. Bonds4

About ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate

ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate (PubChem CID 117384303) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate
PubChem CID117384303
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(SC)cc(C)c1C
InChIInChI=1S/C13H16O3S/c1-5-16-13(15)12(14)11-7-10(17-4)6-8(2)9(11)3/h6-7H,5H2,1-4H3
InChIKeySJLSZFMKZONZJR-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid
CID 117322086
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
CID 117414716
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
CID 117471823
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate (CID 117384303) is ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(SC)cc(C)c1C.
What is the InChIKey of ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate?
The InChIKey is SJLSZFMKZONZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-5-16-13(15)12(14)11-7-10(17-4)6-8(2)9(11)3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate?
ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate has a molecular weight of 252.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate is sourced from PubChem (CID 117384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).