4-tritiobut-1-en-3-yne

C4H4 — CID 59971943

IUPAC4-tritiobut-1-en-3-yne
SMILES[3H]C#CC=C
InChIInChI=1S/C4H4/c1-3-4-2/h1,4H,2H2/i1T
InChIKeyWFYPICNXBKQZGB-CNRUNOGKSA-N
MW54.08 g/mol
LogP0.81
Rot. Bonds

About 4-tritiobut-1-en-3-yne

4-tritiobut-1-en-3-yne (PubChem CID 59971943) has the molecular formula C4H4 and a molecular weight of 54.08 g/mol. Its IUPAC name is 4-tritiobut-1-en-3-yne.

Molecular Properties

Compound Name4-tritiobut-1-en-3-yne
PubChem CID59971943
Molecular FormulaC4H4
Molecular Weight54.08 g/mol
Exact Mass54.04
IUPAC Name4-tritiobut-1-en-3-yne
SMILES[3H]C#CC=C
InChIInChI=1S/C4H4/c1-3-4-2/h1,4H,2H2/i1T
InChIKeyWFYPICNXBKQZGB-CNRUNOGKSA-N
XLogP0.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50054.08
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tritiobut-1-en-3-yne?
The IUPAC name of 4-tritiobut-1-en-3-yne (CID 59971943) is 4-tritiobut-1-en-3-yne.
What is the SMILES notation for 4-tritiobut-1-en-3-yne?
The canonical SMILES for 4-tritiobut-1-en-3-yne is [3H]C#CC=C.
What is the InChIKey of 4-tritiobut-1-en-3-yne?
The InChIKey is WFYPICNXBKQZGB-CNRUNOGKSA-N. The full InChI is InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2/i1T.
What are the key properties of 4-tritiobut-1-en-3-yne?
4-tritiobut-1-en-3-yne has a molecular weight of 54.08 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tritiobut-1-en-3-yne is sourced from PubChem (CID 59971943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).