ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate

C12H16FNO2S — CID 22751596

IUPACethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate
SMILESCCOC(=O)C(SCC)c1cc(F)ccc1N
InChIInChI=1S/C12H16FNO2S/c1-3-16-12(15)11(17-4-2)9-7-8(13)5-6-10(9)14/h5-7,11H,3-4,14H2,1-2H3
InChIKeyJYBGSXARCJESLH-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate

ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate (PubChem CID 22751596) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate
PubChem CID22751596
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Nameethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate
SMILESCCOC(=O)C(SCC)c1cc(F)ccc1N
InChIInChI=1S/C12H16FNO2S/c1-3-16-12(15)11(17-4-2)9-7-8(13)5-6-10(9)14/h5-7,11H,3-4,14H2,1-2H3
InChIKeyJYBGSXARCJESLH-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 12238924
CID 12238924
CID 5743383
CID 5743383
CID 13701369
CID 13701369
CID 5743382
CID 5743382
CID 5743388
CID 5743388
CID 53951105
CID 53951105
CID 117829821
CID 117829821
CID 5743389
CID 5743389
CID 59760056
CID 59760056
CID 356623
CID 356623
CID 102205687
CID 102205687
CID 15840528
CID 15840528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate?
The IUPAC name of ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate (CID 22751596) is ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate is CCOC(=O)C(SCC)c1cc(F)ccc1N.
What is the InChIKey of ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate?
The InChIKey is JYBGSXARCJESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-3-16-12(15)11(17-4-2)9-7-8(13)5-6-10(9)14/h5-7,11H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate?
ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate has a molecular weight of 257.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate is sourced from PubChem (CID 22751596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).