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

C10H15F3N2OS2 — CID 136842348

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)SCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C10H15F3N2OS2/c11-10(12,13)18-6-3-14-8-15-9(7-17-8)1-4-16-5-2-9/h1-7H2,(H,14,15)
InChIKeyDAXIFQDKBWPKIK-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.48
Rot. Bonds3

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

N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136842348) has the molecular formula C10H15F3N2OS2 and a molecular weight of 300.37 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136842348
Molecular FormulaC10H15F3N2OS2
Molecular Weight300.37 g/mol
Exact Mass300.06
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)SCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C10H15F3N2OS2/c11-10(12,13)18-6-3-14-8-15-9(7-17-8)1-4-16-5-2-9/h1-7H2,(H,14,15)
InChIKeyDAXIFQDKBWPKIK-UHFFFAOYSA-N
XLogP2.48
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.48
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

4,4-diethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazolidin-2-imine
CID 135998325
N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730445
N-[1-(trifluoromethyl)cyclopropyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730471
N-(2,2,2-trifluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819475
N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819696
N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819773
N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819774
N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819775
N-[2-(2,2-difluoroethoxy)ethyl]-4,4-diethyl-1,3-thiazolidin-2-imine
CID 136999754
N-(3,3,3-trifluoropropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003266
N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003325
N-(2,2,3,3-tetrafluoropropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003330

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136842348) is N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)(F)SCC/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is DAXIFQDKBWPKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2OS2/c11-10(12,13)18-6-3-14-8-15-9(7-17-8)1-4-16-5-2-9/h1-7H2,(H,14,15).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 300.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136842348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).