N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine

C15H26N2OS — CID 136739005

IUPACN-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(/N=C1/NC2(CCCCC2)CS1)C1CCOCC1
InChIInChI=1S/C15H26N2OS/c1-12(13-5-9-18-10-6-13)16-14-17-15(11-19-14)7-3-2-4-8-15/h12-13H,2-11H2,1H3,(H,16,17)
InChIKeyCBOPZMFXOLXRJN-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.20
Rot. Bonds2

About N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine

N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136739005) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136739005
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC NameN-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(/N=C1/NC2(CCCCC2)CS1)C1CCOCC1
InChIInChI=1S/C15H26N2OS/c1-12(13-5-9-18-10-6-13)16-14-17-15(11-19-14)7-3-2-4-8-15/h12-13H,2-11H2,1H3,(H,16,17)
InChIKeyCBOPZMFXOLXRJN-UHFFFAOYSA-N
XLogP3.20
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136739005) is N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is CC(/N=C1/NC2(CCCCC2)CS1)C1CCOCC1.
What is the InChIKey of N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is CBOPZMFXOLXRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-12(13-5-9-18-10-6-13)16-14-17-15(11-19-14)7-3-2-4-8-15/h12-13H,2-11H2,1H3,(H,16,17).
What are the key properties of N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 282.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136739005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).