5-(2-amino-4-bromophenyl)sulfanylpentanoic acid

C11H14BrNO2S — CID 61317426

IUPAC5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
SMILESNc1cc(Br)ccc1SCCCCC(=O)O
InChIInChI=1S/C11H14BrNO2S/c12-8-4-5-10(9(13)7-8)16-6-2-1-3-11(14)15/h4-5,7H,1-3,6,13H2,(H,14,15)
InChIKeyYQKNQKKKYFNZKX-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.38
Rot. Bonds6

About 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid

5-(2-amino-4-bromophenyl)sulfanylpentanoic acid (PubChem CID 61317426) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
PubChem CID61317426
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
SMILESNc1cc(Br)ccc1SCCCCC(=O)O
InChIInChI=1S/C11H14BrNO2S/c12-8-4-5-10(9(13)7-8)16-6-2-1-3-11(14)15/h4-5,7H,1-3,6,13H2,(H,14,15)
InChIKeyYQKNQKKKYFNZKX-UHFFFAOYSA-N
XLogP3.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
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5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961067
5-(4-bromo-2-nitrophenyl)sulfanylpentanamide
CID 71855916
4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid?
The IUPAC name of 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid (CID 61317426) is 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid.
What is the SMILES notation for 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid?
The canonical SMILES for 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid is Nc1cc(Br)ccc1SCCCCC(=O)O.
What is the InChIKey of 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid?
The InChIKey is YQKNQKKKYFNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-8-4-5-10(9(13)7-8)16-6-2-1-3-11(14)15/h4-5,7H,1-3,6,13H2,(H,14,15).
What are the key properties of 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid?
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid has a molecular weight of 304.21 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-bromophenyl)sulfanylpentanoic acid is sourced from PubChem (CID 61317426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).