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

C9H14F2N2OS — CID 136819773

IUPACN-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)C/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C9H14F2N2OS/c10-7(11)5-12-8-13-9(6-15-8)1-3-14-4-2-9/h7H,1-6H2,(H,12,13)
InChIKeyVWQZONGOLHPFEX-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.49
Rot. Bonds2

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

N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819773) has the molecular formula C9H14F2N2OS and a molecular weight of 236.29 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819773
Molecular FormulaC9H14F2N2OS
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC NameN-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)C/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C9H14F2N2OS/c10-7(11)5-12-8-13-9(6-15-8)1-3-14-4-2-9/h7H,1-6H2,(H,12,13)
InChIKeyVWQZONGOLHPFEX-UHFFFAOYSA-N
XLogP1.49
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.49
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-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819773) is N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)C/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is VWQZONGOLHPFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2OS/c10-7(11)5-12-8-13-9(6-15-8)1-3-14-4-2-9/h7H,1-6H2,(H,12,13).
What are the key properties of N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 236.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).