3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane

C12H22OS — CID 71426549

IUPAC3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCSCCC1CCC2OC2C1
InChIInChI=1S/C12H22OS/c1-2-3-7-14-8-6-10-4-5-11-12(9-10)13-11/h10-12H,2-9H2,1H3
InChIKeyLJFSEWPRGWRRFS-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.48
Rot. Bonds6

About 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane

3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 71426549) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID71426549
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCSCCC1CCC2OC2C1
InChIInChI=1S/C12H22OS/c1-2-3-7-14-8-6-10-4-5-11-12(9-10)13-11/h10-12H,2-9H2,1H3
InChIKeyLJFSEWPRGWRRFS-UHFFFAOYSA-N
XLogP3.48
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane (CID 71426549) is 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane is CCCCSCCC1CCC2OC2C1.
What is the InChIKey of 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LJFSEWPRGWRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-3-7-14-8-6-10-4-5-11-12(9-10)13-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane?
3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 214.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 71426549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).