N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine

C12H20F2N2OS — CID 136896903

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)COCC/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C12H20F2N2OS/c13-10(14)8-17-7-6-15-11-16-12(9-18-11)4-2-1-3-5-12/h10H,1-9H2,(H,15,16)
InChIKeyWXWWAGVOXSGRCZ-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.66
Rot. Bonds5

About N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine

N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136896903) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136896903
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)COCC/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C12H20F2N2OS/c13-10(14)8-17-7-6-15-11-16-12(9-18-11)4-2-1-3-5-12/h10H,1-9H2,(H,15,16)
InChIKeyWXWWAGVOXSGRCZ-UHFFFAOYSA-N
XLogP2.66
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136896903) is N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)COCC/N=C1/NC2(CCCCC2)CS1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is WXWWAGVOXSGRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c13-10(14)8-17-7-6-15-11-16-12(9-18-11)4-2-1-3-5-12/h10H,1-9H2,(H,15,16).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 278.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136896903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).