ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate

C12H15BrFNO2S — CID 139690139

IUPACethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C12H15BrFNO2S/c1-3-10(12(16)17-4-2)18-11-6-9(15)8(14)5-7(11)13/h5-6,10H,3-4,15H2,1-2H3
InChIKeyWMUNGKRGRDZKLW-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate

ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (PubChem CID 139690139) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
PubChem CID139690139
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Nameethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C12H15BrFNO2S/c1-3-10(12(16)17-4-2)18-11-6-9(15)8(14)5-7(11)13/h5-6,10H,3-4,15H2,1-2H3
InChIKeyWMUNGKRGRDZKLW-UHFFFAOYSA-N
XLogP3.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.60
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-bromo-4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (CID 139690139) is ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1cc(N)c(F)cc1Br.
What is the InChIKey of ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The InChIKey is WMUNGKRGRDZKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-3-10(12(16)17-4-2)18-11-6-9(15)8(14)5-7(11)13/h5-6,10H,3-4,15H2,1-2H3.
What are the key properties of ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
ethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate has a molecular weight of 336.23 g/mol, XLogP of 3.60, 5 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-bromo-4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139690139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).