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

C15H21BrFNO2S — CID 139689682

IUPAC2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1Br)C(=O)OCC(C)C
InChIInChI=1S/C15H21BrFNO2S/c1-4-5-13(15(19)20-8-9(2)3)21-14-7-12(18)11(17)6-10(14)16/h6-7,9,13H,4-5,8,18H2,1-3H3
InChIKeySCRVMUOTIRCIIA-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.63
Rot. Bonds7

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

2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate (PubChem CID 139689682) has the molecular formula C15H21BrFNO2S and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
PubChem CID139689682
Molecular FormulaC15H21BrFNO2S
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC Name2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1Br)C(=O)OCC(C)C
InChIInChI=1S/C15H21BrFNO2S/c1-4-5-13(15(19)20-8-9(2)3)21-14-7-12(18)11(17)6-10(14)16/h6-7,9,13H,4-5,8,18H2,1-3H3
InChIKeySCRVMUOTIRCIIA-UHFFFAOYSA-N
XLogP4.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.63
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)sulfanylpentanoate?
The IUPAC name of 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate (CID 139689682) is 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(N)c(F)cc1Br)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
The InChIKey is SCRVMUOTIRCIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2S/c1-4-5-13(15(19)20-8-9(2)3)21-14-7-12(18)11(17)6-10(14)16/h6-7,9,13H,4-5,8,18H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate?
2-methylpropyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpentanoate has a molecular weight of 378.31 g/mol, XLogP of 4.63, 7 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)sulfanylpentanoate is sourced from PubChem (CID 139689682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).