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

C12H21F3N2O2S — CID 115101649

IUPAC4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCCNCC2C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)11-8-16-4-1-5-17(11)9-10-2-6-20(18,19)7-3-10/h10-11,16H,1-9H2
InChIKeyRLSQITHPKLELHN-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.04
Rot. Bonds2

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

4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide (PubChem CID 115101649) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
PubChem CID115101649
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCCNCC2C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)11-8-16-4-1-5-17(11)9-10-2-6-20(18,19)7-3-10/h10-11,16H,1-9H2
InChIKeyRLSQITHPKLELHN-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide (CID 115101649) is 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCC(CN2CCCNCC2C(F)(F)F)CC1.
What is the InChIKey of 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
The InChIKey is RLSQITHPKLELHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)11-8-16-4-1-5-17(11)9-10-2-6-20(18,19)7-3-10/h10-11,16H,1-9H2.
What are the key properties of 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide?
4-[[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 4-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 115101649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).