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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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).