N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C11H17F3N2S2 — CID 136842358

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)SCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C11H17F3N2S2/c12-11(13,14)18-6-5-15-10-16-9-4-2-1-3-8(9)7-17-10/h8-9H,1-7H2,(H,15,16)
InChIKeyNLYVPOODFXBRSM-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.49
Rot. Bonds3

About N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136842358) has the molecular formula C11H17F3N2S2 and a molecular weight of 298.40 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136842358
Molecular FormulaC11H17F3N2S2
Molecular Weight298.40 g/mol
Exact Mass298.08
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)SCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C11H17F3N2S2/c12-11(13,14)18-6-5-15-10-16-9-4-2-1-3-8(9)7-17-10/h8-9H,1-7H2,(H,15,16)
InChIKeyNLYVPOODFXBRSM-UHFFFAOYSA-N
XLogP3.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.49
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-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136842358) is N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is FC(F)(F)SCC/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is NLYVPOODFXBRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S2/c12-11(13,14)18-6-5-15-10-16-9-4-2-1-3-8(9)7-17-10/h8-9H,1-7H2,(H,15,16).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 298.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136842358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).