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

C14H19BrFNO2S — CID 139689707

IUPAC2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(N)c(F)cc1Br)C(=O)OCC(C)C
InChIInChI=1S/C14H19BrFNO2S/c1-4-12(14(18)19-7-8(2)3)20-13-6-11(17)10(16)5-9(13)15/h5-6,8,12H,4,7,17H2,1-3H3
InChIKeyKUVZCAYXSYIVLL-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.24
Rot. Bonds6

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

2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (PubChem CID 139689707) has the molecular formula C14H19BrFNO2S and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
PubChem CID139689707
Molecular FormulaC14H19BrFNO2S
Molecular Weight364.28 g/mol
Exact Mass363.03
IUPAC Name2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(N)c(F)cc1Br)C(=O)OCC(C)C
InChIInChI=1S/C14H19BrFNO2S/c1-4-12(14(18)19-7-8(2)3)20-13-6-11(17)10(16)5-9(13)15/h5-6,8,12H,4,7,17H2,1-3H3
InChIKeyKUVZCAYXSYIVLL-UHFFFAOYSA-N
XLogP4.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.24
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 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (CID 139689707) is 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate is CCC(Sc1cc(N)c(F)cc1Br)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The InChIKey is KUVZCAYXSYIVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2S/c1-4-12(14(18)19-7-8(2)3)20-13-6-11(17)10(16)5-9(13)15/h5-6,8,12H,4,7,17H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate has a molecular weight of 364.28 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).