ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate

C12H15NO3S — CID 18136244

IUPACethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate
SMILESCCOC(=O)CSC(C(N)=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-2-16-10(14)8-17-11(12(13)15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H2,13,15)
InChIKeyWPLLWKUOVXHVIZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate

ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate (PubChem CID 18136244) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate
PubChem CID18136244
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Nameethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate
SMILESCCOC(=O)CSC(C(N)=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-2-16-10(14)8-17-11(12(13)15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H2,13,15)
InChIKeyWPLLWKUOVXHVIZ-UHFFFAOYSA-N
XLogP1.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate (CID 18136244) is ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate is CCOC(=O)CSC(C(N)=O)c1ccccc1.
What is the InChIKey of ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate?
The InChIKey is WPLLWKUOVXHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-16-10(14)8-17-11(12(13)15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H2,13,15).
What are the key properties of ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate?
ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate has a molecular weight of 253.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate is sourced from PubChem (CID 18136244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).