4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid

C5H9NO4S2 — CID 58341025

IUPAC4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid
SMILES[3H]SOSC(CC(=O)O)C(=O)NC
InChIInChI=1S/C5H9NO4S2/c1-6-5(9)3(12-10-11)2-4(7)8/h3,11H,2H2,1H3,(H,6,9)(H,7,8)/i/hT
InChIKeyZRXFCIONTKLBHI-MNYXATJNSA-N
MW213.27 g/mol
LogP0.09
Rot. Bonds6

About 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid

4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid (PubChem CID 58341025) has the molecular formula C5H9NO4S2 and a molecular weight of 213.27 g/mol. Its IUPAC name is 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid.

Molecular Properties

Compound Name4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid
PubChem CID58341025
Molecular FormulaC5H9NO4S2
Molecular Weight213.27 g/mol
Exact Mass213.01
IUPAC Name4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid
SMILES[3H]SOSC(CC(=O)O)C(=O)NC
InChIInChI=1S/C5H9NO4S2/c1-6-5(9)3(12-10-11)2-4(7)8/h3,11H,2H2,1H3,(H,6,9)(H,7,8)/i/hT
InChIKeyZRXFCIONTKLBHI-MNYXATJNSA-N
XLogP0.09
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid?
The IUPAC name of 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid (CID 58341025) is 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid.
What is the SMILES notation for 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid?
The canonical SMILES for 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid is [3H]SOSC(CC(=O)O)C(=O)NC.
What is the InChIKey of 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid?
The InChIKey is ZRXFCIONTKLBHI-MNYXATJNSA-N. The full InChI is InChI=1S/C5H9NO4S2/c1-6-5(9)3(12-10-11)2-4(7)8/h3,11H,2H2,1H3,(H,6,9)(H,7,8)/i/hT.
What are the key properties of 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid?
4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid has a molecular weight of 213.27 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid is sourced from PubChem (CID 58341025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).