ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate

C13H17F2NO2S — CID 139689743

IUPACethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1F)C(=O)OCC
InChIInChI=1S/C13H17F2NO2S/c1-3-5-11(13(17)18-4-2)19-12-7-10(16)8(14)6-9(12)15/h6-7,11H,3-5,16H2,1-2H3
InChIKeyNZJDZQKELKAZIE-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.37
Rot. Bonds6

About ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate

ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate (PubChem CID 139689743) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
PubChem CID139689743
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Nameethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1F)C(=O)OCC
InChIInChI=1S/C13H17F2NO2S/c1-3-5-11(13(17)18-4-2)19-12-7-10(16)8(14)6-9(12)15/h6-7,11H,3-5,16H2,1-2H3
InChIKeyNZJDZQKELKAZIE-UHFFFAOYSA-N
XLogP3.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate (CID 139689743) is ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(N)c(F)cc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The InChIKey is NZJDZQKELKAZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-3-5-11(13(17)18-4-2)19-12-7-10(16)8(14)6-9(12)15/h6-7,11H,3-5,16H2,1-2H3.
What are the key properties of ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate has a molecular weight of 289.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 139689743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).