3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane

C12H18O3S — CID 59720757

IUPAC3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane
SMILESO=S(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C12H18O3S/c13-16(7-1-3-9-11(5-7)14-9)8-2-4-10-12(6-8)15-10/h7-12H,1-6H2
InChIKeyXDLJXNKQDNFBER-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.37
Rot. Bonds2

About 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane

3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 59720757) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID59720757
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane
SMILESO=S(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C12H18O3S/c13-16(7-1-3-9-11(5-7)14-9)8-2-4-10-12(6-8)15-10/h7-12H,1-6H2
InChIKeyXDLJXNKQDNFBER-UHFFFAOYSA-N
XLogP1.37
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane (CID 59720757) is 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane is O=S(C1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XDLJXNKQDNFBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c13-16(7-1-3-9-11(5-7)14-9)8-2-4-10-12(6-8)15-10/h7-12H,1-6H2.
What are the key properties of 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane?
3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 242.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59720757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).