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

C12H20OS — CID 20649949

IUPAC5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCSCCC1CC2C=CC1O2
InChIInChI=1S/C12H20OS/c1-2-3-7-14-8-6-10-9-11-4-5-12(10)13-11/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyOKEIUFYNSYCWBW-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.25
Rot. Bonds6

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

5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 20649949) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID20649949
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCSCCC1CC2C=CC1O2
InChIInChI=1S/C12H20OS/c1-2-3-7-14-8-6-10-9-11-4-5-12(10)13-11/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyOKEIUFYNSYCWBW-UHFFFAOYSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.25
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-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 20649949) is 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene is CCCCSCCC1CC2C=CC1O2.
What is the InChIKey of 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is OKEIUFYNSYCWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-3-7-14-8-6-10-9-11-4-5-12(10)13-11/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 212.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butylsulfanylethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20649949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).