2-aminooxy-4-methylsulfanylbutanoic acid

C5H11NO3S — CID 548373

IUPAC2-aminooxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(ON)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10-3-2-4(9-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyHPLQZHNLNSWRLR-UHFFFAOYSA-N
MW165.21 g/mol
LogP0.08
Rot. Bonds5

About 2-aminooxy-4-methylsulfanylbutanoic acid

2-aminooxy-4-methylsulfanylbutanoic acid (PubChem CID 548373) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 2-aminooxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-aminooxy-4-methylsulfanylbutanoic acid
PubChem CID548373
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name2-aminooxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(ON)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10-3-2-4(9-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyHPLQZHNLNSWRLR-UHFFFAOYSA-N
XLogP0.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-aminooxy-4-methylsulfanylbutanoic acid (CID 548373) is 2-aminooxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-aminooxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-aminooxy-4-methylsulfanylbutanoic acid is CSCCC(ON)C(=O)O.
What is the InChIKey of 2-aminooxy-4-methylsulfanylbutanoic acid?
The InChIKey is HPLQZHNLNSWRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10-3-2-4(9-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-aminooxy-4-methylsulfanylbutanoic acid?
2-aminooxy-4-methylsulfanylbutanoic acid has a molecular weight of 165.21 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 548373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).