(Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine

C17H22N2S2 — CID 11834133

IUPAC(Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine
SMILESc1ccc(C2CN2/N=C2/CCCCC23SCCCS3)cc1
InChIInChI=1S/C17H22N2S2/c1-2-7-14(8-3-1)15-13-19(15)18-16-9-4-5-10-17(16)20-11-6-12-21-17/h1-3,7-8,15H,4-6,9-13H2/b18-16-
InChIKeyNJFXAJWEOAXFCA-VLGSPTGOSA-N
MW318.51 g/mol
LogP4.54
Rot. Bonds2

About (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine

(Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine (PubChem CID 11834133) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine.

Molecular Properties

Compound Name(Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine
PubChem CID11834133
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name(Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine
SMILESc1ccc(C2CN2/N=C2/CCCCC23SCCCS3)cc1
InChIInChI=1S/C17H22N2S2/c1-2-7-14(8-3-1)15-13-19(15)18-16-9-4-5-10-17(16)20-11-6-12-21-17/h1-3,7-8,15H,4-6,9-13H2/b18-16-
InChIKeyNJFXAJWEOAXFCA-VLGSPTGOSA-N
XLogP4.54
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine?
The IUPAC name of (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine (CID 11834133) is (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine.
What is the SMILES notation for (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine?
The canonical SMILES for (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine is c1ccc(C2CN2/N=C2/CCCCC23SCCCS3)cc1.
What is the InChIKey of (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine?
The InChIKey is NJFXAJWEOAXFCA-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-2-7-14(8-3-1)15-13-19(15)18-16-9-4-5-10-17(16)20-11-6-12-21-17/h1-3,7-8,15H,4-6,9-13H2/b18-16-.
What are the key properties of (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine?
(Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine has a molecular weight of 318.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine is sourced from PubChem (CID 11834133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).