2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione

C12H20N3OS+ — CID 25178319

IUPAC2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione
SMILESS=C1NC(C2CCCCC2)=N[N+]12CCOCC2
InChIInChI=1S/C12H19N3OS/c17-12-13-11(10-4-2-1-3-5-10)14-15(12)6-8-16-9-7-15/h10H,1-9H2/p+1
InChIKeyYDBNELBVRBPUHH-UHFFFAOYSA-O
MW254.38 g/mol
LogP1.62
Rot. Bonds1

About 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione

2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione (PubChem CID 25178319) has the molecular formula C12H20N3OS+ and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione
PubChem CID25178319
Molecular FormulaC12H20N3OS+
Molecular Weight254.38 g/mol
Exact Mass254.13
IUPAC Name2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione
SMILESS=C1NC(C2CCCCC2)=N[N+]12CCOCC2
InChIInChI=1S/C12H19N3OS/c17-12-13-11(10-4-2-1-3-5-10)14-15(12)6-8-16-9-7-15/h10H,1-9H2/p+1
InChIKeyYDBNELBVRBPUHH-UHFFFAOYSA-O
XLogP1.62
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione?
The IUPAC name of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione (CID 25178319) is 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione.
What is the SMILES notation for 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione?
The canonical SMILES for 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione is S=C1NC(C2CCCCC2)=N[N+]12CCOCC2.
What is the InChIKey of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione?
The InChIKey is YDBNELBVRBPUHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3OS/c17-12-13-11(10-4-2-1-3-5-10)14-15(12)6-8-16-9-7-15/h10H,1-9H2/p+1.
What are the key properties of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione?
2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione has a molecular weight of 254.38 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-ene-4-thione is sourced from PubChem (CID 25178319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).