5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene

C13H22OS — CID 20649951

IUPAC5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCSCCCC1CC2C=CC1O2
InChIInChI=1S/C13H22OS/c1-2-3-8-15-9-4-5-11-10-12-6-7-13(11)14-12/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyZDFFIEAUXIWBQR-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.64
Rot. Bonds7

About 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene

5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 20649951) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID20649951
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCSCCCC1CC2C=CC1O2
InChIInChI=1S/C13H22OS/c1-2-3-8-15-9-4-5-11-10-12-6-7-13(11)14-12/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyZDFFIEAUXIWBQR-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 20649951) is 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene is CCCCSCCCC1CC2C=CC1O2.
What is the InChIKey of 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is ZDFFIEAUXIWBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-3-8-15-9-4-5-11-10-12-6-7-13(11)14-12/h6-7,11-13H,2-5,8-10H2,1H3.
What are the key properties of 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene?
5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 226.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butylsulfanylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20649951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).