ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate

C11H14FNO3S — CID 107260171

IUPACethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(OC)c(N)cc1F
InChIInChI=1S/C11H14FNO3S/c1-3-16-11(14)6-17-10-5-9(15-2)8(13)4-7(10)12/h4-5H,3,6,13H2,1-2H3
InChIKeyJDWAPPUWDBDBPH-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate

ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate (PubChem CID 107260171) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate
PubChem CID107260171
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Nameethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(OC)c(N)cc1F
InChIInChI=1S/C11H14FNO3S/c1-3-16-11(14)6-17-10-5-9(15-2)8(13)4-7(10)12/h4-5H,3,6,13H2,1-2H3
InChIKeyJDWAPPUWDBDBPH-UHFFFAOYSA-N
XLogP2.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate (CID 107260171) is ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate is CCOC(=O)CSc1cc(OC)c(N)cc1F.
What is the InChIKey of ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate?
The InChIKey is JDWAPPUWDBDBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-3-16-11(14)6-17-10-5-9(15-2)8(13)4-7(10)12/h4-5H,3,6,13H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate?
ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate has a molecular weight of 259.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 107260171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).