2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide

C12H21F3N2O2S — CID 115101684

IUPAC2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1CN1CCCNCC1C(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)11-8-16-5-3-6-17(11)9-10-4-1-2-7-20(10,18)19/h10-11,16H,1-9H2
InChIKeyYZZJQZWIHNEODX-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.18
Rot. Bonds2

About 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide

2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide (PubChem CID 115101684) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
PubChem CID115101684
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1CN1CCCNCC1C(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)11-8-16-5-3-6-17(11)9-10-4-1-2-7-20(10,18)19/h10-11,16H,1-9H2
InChIKeyYZZJQZWIHNEODX-UHFFFAOYSA-N
XLogP1.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide (CID 115101684) is 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCCCC1CN1CCCNCC1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The InChIKey is YZZJQZWIHNEODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)11-8-16-5-3-6-17(11)9-10-4-1-2-7-20(10,18)19/h10-11,16H,1-9H2.
What are the key properties of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide has a molecular weight of 314.37 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 115101684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).