propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate

C14H19BrFNO2S — CID 139689634

IUPACpropan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1Br)C(=O)OC(C)C
InChIInChI=1S/C14H19BrFNO2S/c1-4-5-12(14(18)19-8(2)3)20-13-7-11(17)10(16)6-9(13)15/h6-8,12H,4-5,17H2,1-3H3
InChIKeyBHYLUKSUBMJHKY-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.38
Rot. Bonds6

About propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate

propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate (PubChem CID 139689634) has the molecular formula C14H19BrFNO2S and a molecular weight of 364.28 g/mol. Its IUPAC name is propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
PubChem CID139689634
Molecular FormulaC14H19BrFNO2S
Molecular Weight364.28 g/mol
Exact Mass363.03
IUPAC Namepropan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1Br)C(=O)OC(C)C
InChIInChI=1S/C14H19BrFNO2S/c1-4-5-12(14(18)19-8(2)3)20-13-7-11(17)10(16)6-9(13)15/h6-8,12H,4-5,17H2,1-3H3
InChIKeyBHYLUKSUBMJHKY-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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 propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate (CID 139689634) is propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(N)c(F)cc1Br)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The InChIKey is BHYLUKSUBMJHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2S/c1-4-5-12(14(18)19-8(2)3)20-13-7-11(17)10(16)6-9(13)15/h6-8,12H,4-5,17H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate has a molecular weight of 364.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 139689634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).