(E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine

C12H22N2S — CID 145416304

IUPAC(E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine
SMILESCC(C)(C)S/N=C1\CCC2(CCNC2)C1
InChIInChI=1S/C12H22N2S/c1-11(2,3)15-14-10-4-5-12(8-10)6-7-13-9-12/h13H,4-9H2,1-3H3/b14-10+
InChIKeyUBHXCSDQIKZHAP-GXDHUFHOSA-N
MW226.39 g/mol
LogP3.04
Rot. Bonds1

About (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine

(E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine (PubChem CID 145416304) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine
PubChem CID145416304
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name(E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine
SMILESCC(C)(C)S/N=C1\CCC2(CCNC2)C1
InChIInChI=1S/C12H22N2S/c1-11(2,3)15-14-10-4-5-12(8-10)6-7-13-9-12/h13H,4-9H2,1-3H3/b14-10+
InChIKeyUBHXCSDQIKZHAP-GXDHUFHOSA-N
XLogP3.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine?
The IUPAC name of (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine (CID 145416304) is (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine?
The canonical SMILES for (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine is CC(C)(C)S/N=C1\CCC2(CCNC2)C1.
What is the InChIKey of (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine?
The InChIKey is UBHXCSDQIKZHAP-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11(2,3)15-14-10-4-5-12(8-10)6-7-13-9-12/h13H,4-9H2,1-3H3/b14-10+.
What are the key properties of (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine?
(E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine has a molecular weight of 226.39 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-2-azaspiro[4.4]nonan-8-imine is sourced from PubChem (CID 145416304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).