3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide

C12H21F3N2O2S — CID 115101691

IUPAC3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(CN2CCCNCC2C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)11-7-16-4-2-5-17(11)8-10-3-1-6-20(18,19)9-10/h10-11,16H,1-9H2
InChIKeyMNAHEAUUJNHERP-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.04
Rot. Bonds2

About 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide

3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide (PubChem CID 115101691) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
PubChem CID115101691
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(CN2CCCNCC2C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)11-7-16-4-2-5-17(11)8-10-3-1-6-20(18,19)9-10/h10-11,16H,1-9H2
InChIKeyMNAHEAUUJNHERP-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide (CID 115101691) is 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCCC(CN2CCCNCC2C(F)(F)F)C1.
What is the InChIKey of 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The InChIKey is MNAHEAUUJNHERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)11-7-16-4-2-5-17(11)8-10-3-1-6-20(18,19)9-10/h10-11,16H,1-9H2.
What are the key properties of 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide has a molecular weight of 314.37 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 115101691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).