N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C12H22N2O2S — CID 136819488

IUPACN-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCCOCCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C12H22N2O2S/c1-2-15-7-3-6-13-11-14-12(10-17-11)4-8-16-9-5-12/h2-10H2,1H3,(H,13,14)
InChIKeyVYVACTPTULUTFE-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.65
Rot. Bonds5

About N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819488) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819488
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCCOCCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C12H22N2O2S/c1-2-15-7-3-6-13-11-14-12(10-17-11)4-8-16-9-5-12/h2-10H2,1H3,(H,13,14)
InChIKeyVYVACTPTULUTFE-UHFFFAOYSA-N
XLogP1.65
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methylpropoxy)propyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730403
N-(4-propan-2-yloxybutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730458
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
N-(2-ethoxy-2-methylpropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730382
N-(4-methoxy-2,2-dimethylbutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730441
N-(3-morpholin-4-ylpropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 135977306
N-pentan-3-yl-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819447
N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730450
N-methyl-N-[1-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)propan-2-yl]cyclopropanamine
CID 136730454
N-[(2-methylcyclopentyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730395
N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819525
N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730469

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819488) is N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is CCOCCC/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is VYVACTPTULUTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-15-7-3-6-13-11-14-12(10-17-11)4-8-16-9-5-12/h2-10H2,1H3,(H,13,14).
What are the key properties of N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 258.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).