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

C11H19F3N2OS — CID 103372130

IUPAC4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide
SMILESO=S1CCC(N2CCNCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)9-7-15-3-4-16(8-9)10-1-5-18(17)6-2-10/h9-10,15H,1-8H2
InChIKeyHNBOBBUEXBEFRQ-UHFFFAOYSA-N
MW284.35 g/mol
LogP0.98
Rot. Bonds1

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

4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide (PubChem CID 103372130) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide
PubChem CID103372130
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide
SMILESO=S1CCC(N2CCNCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)9-7-15-3-4-16(8-9)10-1-5-18(17)6-2-10/h9-10,15H,1-8H2
InChIKeyHNBOBBUEXBEFRQ-UHFFFAOYSA-N
XLogP0.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide?
The IUPAC name of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide (CID 103372130) is 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide.
What is the SMILES notation for 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide?
The canonical SMILES for 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide is O=S1CCC(N2CCNCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide?
The InChIKey is HNBOBBUEXBEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c12-11(13,14)9-7-15-3-4-16(8-9)10-1-5-18(17)6-2-10/h9-10,15H,1-8H2.
What are the key properties of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide?
4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide has a molecular weight of 284.35 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide is sourced from PubChem (CID 103372130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).