ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate

C13H16O3S — CID 14909502

IUPACethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)=S(C)C
InChIInChI=1S/C13H16O3S/c1-4-16-13(15)12(17(2)3)11(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyMDJZHJDRRJKGQW-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate

ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate (PubChem CID 14909502) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
PubChem CID14909502
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)=S(C)C
InChIInChI=1S/C13H16O3S/c1-4-16-13(15)12(17(2)3)11(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyMDJZHJDRRJKGQW-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate (CID 14909502) is ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)=S(C)C.
What is the InChIKey of ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The InChIKey is MDJZHJDRRJKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-4-16-13(15)12(17(2)3)11(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate?
ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 14909502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).