ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate

C13H19NO2S — CID 106676902

IUPACethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(C)CN)c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)12(17-10(2)9-14)11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3
InChIKeyXSZKOBGGPKZEGH-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate

ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate (PubChem CID 106676902) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
PubChem CID106676902
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(C)CN)c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)12(17-10(2)9-14)11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3
InChIKeyXSZKOBGGPKZEGH-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
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ethyl 2-(2-methylbutylsulfanyl)-2-phenylacetate
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ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
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ethyl (2S)-3-amino-2-phenylpropanoate
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3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
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ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
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CID 3732682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate?
The IUPAC name of ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate (CID 106676902) is ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate is CCOC(=O)C(SC(C)CN)c1ccccc1.
What is the InChIKey of ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate?
The InChIKey is XSZKOBGGPKZEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-16-13(15)12(17-10(2)9-14)11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3.
What are the key properties of ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate?
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate has a molecular weight of 253.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate is sourced from PubChem (CID 106676902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).