1-(tritiomethylsulfanyl)penta-1,4-diyne

C6H6S — CID 59073171

IUPAC1-(tritiomethylsulfanyl)penta-1,4-diyne
SMILES[3H]CSC#CCC#C
InChIInChI=1S/C6H6S/c1-3-4-5-6-7-2/h1H,4H2,2H3/i2T
InChIKeyUKNDWTOATKKZEV-FUPOQFPWSA-N
MW112.19 g/mol
LogP1.33
Rot. Bonds1

About 1-(tritiomethylsulfanyl)penta-1,4-diyne

1-(tritiomethylsulfanyl)penta-1,4-diyne (PubChem CID 59073171) has the molecular formula C6H6S and a molecular weight of 112.19 g/mol. Its IUPAC name is 1-(tritiomethylsulfanyl)penta-1,4-diyne.

Molecular Properties

Compound Name1-(tritiomethylsulfanyl)penta-1,4-diyne
PubChem CID59073171
Molecular FormulaC6H6S
Molecular Weight112.19 g/mol
Exact Mass112.03
IUPAC Name1-(tritiomethylsulfanyl)penta-1,4-diyne
SMILES[3H]CSC#CCC#C
InChIInChI=1S/C6H6S/c1-3-4-5-6-7-2/h1H,4H2,2H3/i2T
InChIKeyUKNDWTOATKKZEV-FUPOQFPWSA-N
XLogP1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(tritiomethylsulfanyl)penta-1,4-diyne?
The IUPAC name of 1-(tritiomethylsulfanyl)penta-1,4-diyne (CID 59073171) is 1-(tritiomethylsulfanyl)penta-1,4-diyne.
What is the SMILES notation for 1-(tritiomethylsulfanyl)penta-1,4-diyne?
The canonical SMILES for 1-(tritiomethylsulfanyl)penta-1,4-diyne is [3H]CSC#CCC#C.
What is the InChIKey of 1-(tritiomethylsulfanyl)penta-1,4-diyne?
The InChIKey is UKNDWTOATKKZEV-FUPOQFPWSA-N. The full InChI is InChI=1S/C6H6S/c1-3-4-5-6-7-2/h1H,4H2,2H3/i2T.
What are the key properties of 1-(tritiomethylsulfanyl)penta-1,4-diyne?
1-(tritiomethylsulfanyl)penta-1,4-diyne has a molecular weight of 112.19 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tritiomethylsulfanyl)penta-1,4-diyne is sourced from PubChem (CID 59073171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).