tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

C15H19BrFNO3S — CID 139689467

IUPACtert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1cc(SC(C)C(=O)OC(C)(C)C)c(Br)cc1F
InChIInChI=1S/C15H19BrFNO3S/c1-8(14(20)21-15(3,4)5)22-13-7-12(18-9(2)19)11(17)6-10(13)16/h6-8H,1-5H3,(H,18,19)
InChIKeyZHWXSTPVGSSRHT-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689467) has the molecular formula C15H19BrFNO3S and a molecular weight of 392.29 g/mol. Its IUPAC name is tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689467
Molecular FormulaC15H19BrFNO3S
Molecular Weight392.29 g/mol
Exact Mass391.03
IUPAC Nametert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1cc(SC(C)C(=O)OC(C)(C)C)c(Br)cc1F
InChIInChI=1S/C15H19BrFNO3S/c1-8(14(20)21-15(3,4)5)22-13-7-12(18-9(2)19)11(17)6-10(13)16/h6-8H,1-5H3,(H,18,19)
InChIKeyZHWXSTPVGSSRHT-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (CID 139689467) is tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is CC(=O)Nc1cc(SC(C)C(=O)OC(C)(C)C)c(Br)cc1F.
What is the InChIKey of tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is ZHWXSTPVGSSRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3S/c1-8(14(20)21-15(3,4)5)22-13-7-12(18-9(2)19)11(17)6-10(13)16/h6-8H,1-5H3,(H,18,19).
What are the key properties of tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 392.29 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).