1-tritiobut-1-yne

C4H6 — CID 59073177

IUPAC1-tritiobut-1-yne
SMILES[3H]C#CCC
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i1T
InChIKeyKDKYADYSIPSCCQ-CNRUNOGKSA-N
MW56.10 g/mol
LogP1.03
Rot. Bonds

About 1-tritiobut-1-yne

1-tritiobut-1-yne (PubChem CID 59073177) has the molecular formula C4H6 and a molecular weight of 56.10 g/mol. Its IUPAC name is 1-tritiobut-1-yne.

Molecular Properties

Compound Name1-tritiobut-1-yne
PubChem CID59073177
Molecular FormulaC4H6
Molecular Weight56.10 g/mol
Exact Mass56.06
IUPAC Name1-tritiobut-1-yne
SMILES[3H]C#CCC
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i1T
InChIKeyKDKYADYSIPSCCQ-CNRUNOGKSA-N
XLogP1.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50056.10
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tritiobut-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tritiobut-1-yne?
The IUPAC name of 1-tritiobut-1-yne (CID 59073177) is 1-tritiobut-1-yne.
What is the SMILES notation for 1-tritiobut-1-yne?
The canonical SMILES for 1-tritiobut-1-yne is [3H]C#CCC.
What is the InChIKey of 1-tritiobut-1-yne?
The InChIKey is KDKYADYSIPSCCQ-CNRUNOGKSA-N. The full InChI is InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i1T.
What are the key properties of 1-tritiobut-1-yne?
1-tritiobut-1-yne has a molecular weight of 56.10 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritiobut-1-yne is sourced from PubChem (CID 59073177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).