methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate

C12H15BrFNO2S — CID 139689767

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

About methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate

methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate (PubChem CID 139689767) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
PubChem CID139689767
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Namemethyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1Br)C(=O)OC
InChIInChI=1S/C12H15BrFNO2S/c1-3-4-10(12(16)17-2)18-11-6-9(15)8(14)5-7(11)13/h5-6,10H,3-4,15H2,1-2H3
InChIKeyZLRJHMCEBXNOKR-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 methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate (CID 139689767) is methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(N)c(F)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The InChIKey is ZLRJHMCEBXNOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-3-4-10(12(16)17-2)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 methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate 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 methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 139689767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).