N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C13H20N2O2S — CID 137003287

IUPACN-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESC1CC2(CCO1)CS/C(=N\C1CC3CCC1O3)N2
InChIInChI=1S/C13H20N2O2S/c1-2-11-10(7-9(1)17-11)14-12-15-13(8-18-12)3-5-16-6-4-13/h9-11H,1-8H2,(H,14,15)
InChIKeyFJXNLFSAAZPXNB-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.55
Rot. Bonds1

About N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 137003287) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID137003287
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESC1CC2(CCO1)CS/C(=N\C1CC3CCC1O3)N2
InChIInChI=1S/C13H20N2O2S/c1-2-11-10(7-9(1)17-11)14-12-15-13(8-18-12)3-5-16-6-4-13/h9-11H,1-8H2,(H,14,15)
InChIKeyFJXNLFSAAZPXNB-UHFFFAOYSA-N
XLogP1.55
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 137003287) is N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is C1CC2(CCO1)CS/C(=N\C1CC3CCC1O3)N2.
What is the InChIKey of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is FJXNLFSAAZPXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-11-10(7-9(1)17-11)14-12-15-13(8-18-12)3-5-16-6-4-13/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 268.38 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 137003287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).