1-hydroperoxy-1-tritioethane

C2H6O2 — CID 160895016

IUPAC1-hydroperoxy-1-tritioethane
SMILES[3H]C(C)OO
InChIInChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3/i2T
InChIKeyILHIHKRJJMKBEE-FUPOQFPWSA-N
MW64.08 g/mol
LogP0.50
Rot. Bonds1

About 1-hydroperoxy-1-tritioethane

1-hydroperoxy-1-tritioethane (PubChem CID 160895016) has the molecular formula C2H6O2 and a molecular weight of 64.08 g/mol. Its IUPAC name is 1-hydroperoxy-1-tritioethane.

Molecular Properties

Compound Name1-hydroperoxy-1-tritioethane
PubChem CID160895016
Molecular FormulaC2H6O2
Molecular Weight64.08 g/mol
Exact Mass64.05
IUPAC Name1-hydroperoxy-1-tritioethane
SMILES[3H]C(C)OO
InChIInChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3/i2T
InChIKeyILHIHKRJJMKBEE-FUPOQFPWSA-N
XLogP0.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50064.08
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1-tritioethane?
The IUPAC name of 1-hydroperoxy-1-tritioethane (CID 160895016) is 1-hydroperoxy-1-tritioethane.
What is the SMILES notation for 1-hydroperoxy-1-tritioethane?
The canonical SMILES for 1-hydroperoxy-1-tritioethane is [3H]C(C)OO.
What is the InChIKey of 1-hydroperoxy-1-tritioethane?
The InChIKey is ILHIHKRJJMKBEE-FUPOQFPWSA-N. The full InChI is InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3/i2T.
What are the key properties of 1-hydroperoxy-1-tritioethane?
1-hydroperoxy-1-tritioethane has a molecular weight of 64.08 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-tritioethane is sourced from PubChem (CID 160895016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).