3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide

C11H18F3NOS — CID 66231237

IUPAC3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
SMILESCCC1CS(=O)C2CC(C(F)(F)F)CCC2N1
InChIInChI=1S/C11H18F3NOS/c1-2-8-6-17(16)10-5-7(11(12,13)14)3-4-9(10)15-8/h7-10,15H,2-6H2,1H3
InChIKeyDXRWBYVTRQCUIS-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.22
Rot. Bonds1

About 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide

3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide (PubChem CID 66231237) has the molecular formula C11H18F3NOS and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide.

Molecular Properties

Compound Name3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
PubChem CID66231237
Molecular FormulaC11H18F3NOS
Molecular Weight269.33 g/mol
Exact Mass269.11
IUPAC Name3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
SMILESCCC1CS(=O)C2CC(C(F)(F)F)CCC2N1
InChIInChI=1S/C11H18F3NOS/c1-2-8-6-17(16)10-5-7(11(12,13)14)3-4-9(10)15-8/h7-10,15H,2-6H2,1H3
InChIKeyDXRWBYVTRQCUIS-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The IUPAC name of 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide (CID 66231237) is 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide.
What is the SMILES notation for 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The canonical SMILES for 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide is CCC1CS(=O)C2CC(C(F)(F)F)CCC2N1.
What is the InChIKey of 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The InChIKey is DXRWBYVTRQCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NOS/c1-2-8-6-17(16)10-5-7(11(12,13)14)3-4-9(10)15-8/h7-10,15H,2-6H2,1H3.
What are the key properties of 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide has a molecular weight of 269.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide is sourced from PubChem (CID 66231237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).