N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine

C12H20N2OS — CID 135977122

IUPACN-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESC1CCC2(C1)CS/C(=N\C1CCOCC1)N2
InChIInChI=1S/C12H20N2OS/c1-2-6-12(5-1)9-16-11(14-12)13-10-3-7-15-8-4-10/h10H,1-9H2,(H,13,14)
InChIKeyKJGMODHMSISTNF-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.17
Rot. Bonds1

About N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine

N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 135977122) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID135977122
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC NameN-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESC1CCC2(C1)CS/C(=N\C1CCOCC1)N2
InChIInChI=1S/C12H20N2OS/c1-2-6-12(5-1)9-16-11(14-12)13-10-3-7-15-8-4-10/h10H,1-9H2,(H,13,14)
InChIKeyKJGMODHMSISTNF-UHFFFAOYSA-N
XLogP2.17
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.17
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-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 135977122) is N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine is C1CCC2(C1)CS/C(=N\C1CCOCC1)N2.
What is the InChIKey of N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is KJGMODHMSISTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-2-6-12(5-1)9-16-11(14-12)13-10-3-7-15-8-4-10/h10H,1-9H2,(H,13,14).
What are the key properties of N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 240.37 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 135977122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).