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

C12H19F3N2S2 — CID 136842356

IUPAC7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCCC2(CS/C(=N\CCSC(F)(F)F)N2)C1
InChIInChI=1S/C12H19F3N2S2/c1-9-3-2-4-11(7-9)8-18-10(17-11)16-5-6-19-12(13,14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyMFPQIAZZYMNPIN-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.88
Rot. Bonds3

About 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine

7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136842356) has the molecular formula C12H19F3N2S2 and a molecular weight of 312.43 g/mol. Its IUPAC name is 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136842356
Molecular FormulaC12H19F3N2S2
Molecular Weight312.43 g/mol
Exact Mass312.09
IUPAC Name7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCCC2(CS/C(=N\CCSC(F)(F)F)N2)C1
InChIInChI=1S/C12H19F3N2S2/c1-9-3-2-4-11(7-9)8-18-10(17-11)16-5-6-19-12(13,14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyMFPQIAZZYMNPIN-UHFFFAOYSA-N
XLogP3.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.88
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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Related Compounds

8-methyl-N-(2,2,2-trifluoroethyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136022767
7-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136139960
7-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136148436
7-methyl-N-(2,2,2-trifluoroethyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136191835
N-(2,2,2-trifluoroethyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136191893
N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136212100
8-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136212101
8-methyl-N-(2,2,3,3-tetrafluoropropyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819422
7-methyl-N-(2,2,3,3-tetrafluoropropyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819423
8-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136842355
8-methyl-N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136857927
7-methyl-N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136857928

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136842356) is 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is CC1CCCC2(CS/C(=N\CCSC(F)(F)F)N2)C1.
What is the InChIKey of 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is MFPQIAZZYMNPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S2/c1-9-3-2-4-11(7-9)8-18-10(17-11)16-5-6-19-12(13,14)15/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 312.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136842356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).