ethyl 2-(2-phenylsulfanylethylamino)acetate

C12H17NO2S — CID 60681841

IUPACethyl 2-(2-phenylsulfanylethylamino)acetate
SMILESCCOC(=O)CNCCSc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-2-15-12(14)10-13-8-9-16-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyZENDYJOXGLHZBO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.93
Rot. Bonds7

About ethyl 2-(2-phenylsulfanylethylamino)acetate

ethyl 2-(2-phenylsulfanylethylamino)acetate (PubChem CID 60681841) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 2-(2-phenylsulfanylethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-phenylsulfanylethylamino)acetate
PubChem CID60681841
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 2-(2-phenylsulfanylethylamino)acetate
SMILESCCOC(=O)CNCCSc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-2-15-12(14)10-13-8-9-16-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyZENDYJOXGLHZBO-UHFFFAOYSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831
ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate
CID 123964500
N-cyclopropyl-N-ethyl-2-(2-phenylsulfanylethylamino)acetamide
CID 61487956
N-(3-methylbutan-2-yl)-2-(2-phenylsulfanylethylamino)acetamide
CID 60698063
2-[2-(2-phenylsulfanylethylamino)ethoxy]acetamide
CID 114162393
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
ethyl 2-[2-(2-methylphenyl)ethylamino]acetate
CID 67794588
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
ethyl 2-(3,5-diphenylpentylamino)acetate
CID 21019958
ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide
CID 159708212
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phenylsulfanylethylamino)acetate?
The IUPAC name of ethyl 2-(2-phenylsulfanylethylamino)acetate (CID 60681841) is ethyl 2-(2-phenylsulfanylethylamino)acetate.
What is the SMILES notation for ethyl 2-(2-phenylsulfanylethylamino)acetate?
The canonical SMILES for ethyl 2-(2-phenylsulfanylethylamino)acetate is CCOC(=O)CNCCSc1ccccc1.
What is the InChIKey of ethyl 2-(2-phenylsulfanylethylamino)acetate?
The InChIKey is ZENDYJOXGLHZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-15-12(14)10-13-8-9-16-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3.
What are the key properties of ethyl 2-(2-phenylsulfanylethylamino)acetate?
ethyl 2-(2-phenylsulfanylethylamino)acetate has a molecular weight of 239.34 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylsulfanylethylamino)acetate is sourced from PubChem (CID 60681841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).