[4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate

C8H15NO5S — CID 58340965

IUPAC[4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate
SMILES[3H]SONC(=O)CC(C)OC(=O)COCC
InChIInChI=1S/C8H15NO5S/c1-3-12-5-8(11)13-6(2)4-7(10)9-14-15/h6,15H,3-5H2,1-2H3,(H,9,10)/i/hT
InChIKeyPVZRFLBDOBKLBG-MNYXATJNSA-N
MW239.29 g/mol
LogP0.24
Rot. Bonds8

About [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate

[4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate (PubChem CID 58340965) has the molecular formula C8H15NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate.

Molecular Properties

Compound Name[4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate
PubChem CID58340965
Molecular FormulaC8H15NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name[4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate
SMILES[3H]SONC(=O)CC(C)OC(=O)COCC
InChIInChI=1S/C8H15NO5S/c1-3-12-5-8(11)13-6(2)4-7(10)9-14-15/h6,15H,3-5H2,1-2H3,(H,9,10)/i/hT
InChIKeyPVZRFLBDOBKLBG-MNYXATJNSA-N
XLogP0.24
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91709862
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
CID 58860174
2-methylpropyl 2-ethoxyacetate
CID 45108349
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
ethyl 3-carbamoyloxybutanoate
CID 88785770
1-ethoxypropan-2-yl 2-(methylamino)acetate
CID 103489136
2-ethoxyacetohydrazide;hydrochloride
CID 16641296
benzene;ethyl 2-ethoxyacetate
CID 174867683
2-[2-(2-ethoxyacetyl)oxyethoxy]ethyl 2-ethoxyacetate
CID 121008376
2-ethoxy-N-(2-methoxypropyl)acetamide
CID 102701044
2-ethoxy-N-(2-ethoxypropyl)acetamide
CID 115648995

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate?
The IUPAC name of [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate (CID 58340965) is [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate.
What is the SMILES notation for [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate?
The canonical SMILES for [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate is [3H]SONC(=O)CC(C)OC(=O)COCC.
What is the InChIKey of [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate?
The InChIKey is PVZRFLBDOBKLBG-MNYXATJNSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-3-12-5-8(11)13-6(2)4-7(10)9-14-15/h6,15H,3-5H2,1-2H3,(H,9,10)/i/hT.
What are the key properties of [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate?
[4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate has a molecular weight of 239.29 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(tritiosulfanyloxyamino)butan-2-yl] 2-ethoxyacetate is sourced from PubChem (CID 58340965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).