4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine

C11H19F3N2S2 — CID 136842351

IUPAC4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCSC(F)(F)F)N1
InChIInChI=1S/C11H19F3N2S2/c1-10(2,3)8-4-6-17-9(16-8)15-5-7-18-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyCLYUUXLLDZMNMY-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.74
Rot. Bonds3

About 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine

4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine (PubChem CID 136842351) has the molecular formula C11H19F3N2S2 and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine
PubChem CID136842351
Molecular FormulaC11H19F3N2S2
Molecular Weight300.42 g/mol
Exact Mass300.09
IUPAC Name4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCSC(F)(F)F)N1
InChIInChI=1S/C11H19F3N2S2/c1-10(2,3)8-4-6-17-9(16-8)15-5-7-18-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyCLYUUXLLDZMNMY-UHFFFAOYSA-N
XLogP3.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.74
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

4-ethyl-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 105943218
5-(2,2-dimethylpropyl)-N-(4,4,4-trifluorobutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105943219
4,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 105943226
5,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-4,6-dihydro-1,3-thiazin-2-amine
CID 105943247
N-(4,4,4-trifluorobutan-2-yl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 105943254
5,5-diethyl-N-(3,3,3-trifluoropropyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106250844
N-(2,2-difluoroethyl)-5,5-diethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 106251297
5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106251300
5,5-diethyl-N-(5,5,5-trifluoropentyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106251303
4-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106352463
4-tert-butyl-N-[1-(trifluoromethyl)cyclopropyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106352496
5-(2,2-dimethylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 106431781

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine (CID 136842351) is 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine is CC(C)(C)C1CCS/C(=N\CCSC(F)(F)F)N1.
What is the InChIKey of 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine?
The InChIKey is CLYUUXLLDZMNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S2/c1-10(2,3)8-4-6-17-9(16-8)15-5-7-18-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine?
4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine has a molecular weight of 300.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136842351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).