propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate

C12H15BrFNO2S — CID 139689798

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

About propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate

propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689798) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689798
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Namepropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C12H15BrFNO2S/c1-3-4-17-12(16)7(2)18-11-6-10(15)9(14)5-8(11)13/h5-7H,3-4,15H2,1-2H3
InChIKeyPSRKYUZDVXLPIW-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 propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate (CID 139689798) is propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate is CCCOC(=O)C(C)Sc1cc(N)c(F)cc1Br.
What is the InChIKey of propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is PSRKYUZDVXLPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-3-4-17-12(16)7(2)18-11-6-10(15)9(14)5-8(11)13/h5-7H,3-4,15H2,1-2H3.
What are the key properties of propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate 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 propyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).