3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide

C11H19F3N2O2S — CID 103372051

IUPAC3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(N2CCNCC(C(F)(F)F)C2)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)9-6-15-3-4-16(7-9)10-2-1-5-19(17,18)8-10/h9-10,15H,1-8H2
InChIKeyOGIIJTZKFINTDX-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.65
Rot. Bonds1

About 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide

3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide (PubChem CID 103372051) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
PubChem CID103372051
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(N2CCNCC(C(F)(F)F)C2)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)9-6-15-3-4-16(7-9)10-2-1-5-19(17,18)8-10/h9-10,15H,1-8H2
InChIKeyOGIIJTZKFINTDX-UHFFFAOYSA-N
XLogP0.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide (CID 103372051) is 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide is O=S1(=O)CCCC(N2CCNCC(C(F)(F)F)C2)C1.
What is the InChIKey of 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The InChIKey is OGIIJTZKFINTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)9-6-15-3-4-16(7-9)10-2-1-5-19(17,18)8-10/h9-10,15H,1-8H2.
What are the key properties of 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide has a molecular weight of 300.35 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 103372051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).