1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C13H20O3S — CID 19373337

IUPAC1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#CCCSCC12OCC(CCC)(CO1)CO2
InChIInChI=1S/C13H20O3S/c1-3-5-7-17-11-13-14-8-12(6-4-2,9-15-13)10-16-13/h1H,4-11H2,2H3
InChIKeyPPKMTOZBMZBNHS-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.26
Rot. Bonds6

About 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 19373337) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID19373337
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#CCCSCC12OCC(CCC)(CO1)CO2
InChIInChI=1S/C13H20O3S/c1-3-5-7-17-11-13-14-8-12(6-4-2,9-15-13)10-16-13/h1H,4-11H2,2H3
InChIKeyPPKMTOZBMZBNHS-UHFFFAOYSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 19373337) is 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is C#CCCSCC12OCC(CCC)(CO1)CO2.
What is the InChIKey of 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is PPKMTOZBMZBNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-5-7-17-11-13-14-8-12(6-4-2,9-15-13)10-16-13/h1H,4-11H2,2H3.
What are the key properties of 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 256.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-ynylsulfanylmethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 19373337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).