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

C11H19F3N2O2S — CID 103371992

IUPAC3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
SMILESCC1(N2CCNCC(C(F)(F)F)C2)CCS(=O)(=O)C1
InChIInChI=1S/C11H19F3N2O2S/c1-10(2-5-19(17,18)8-10)16-4-3-15-6-9(7-16)11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyIUPUGJQOOAAGCL-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.65
Rot. Bonds1

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

3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide (PubChem CID 103371992) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
PubChem CID103371992
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
SMILESCC1(N2CCNCC(C(F)(F)F)C2)CCS(=O)(=O)C1
InChIInChI=1S/C11H19F3N2O2S/c1-10(2-5-19(17,18)8-10)16-4-3-15-6-9(7-16)11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyIUPUGJQOOAAGCL-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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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55090302
N-(1,1-dioxothiolan-3-yl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62554975
N-(1,1-dioxothiolan-3-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62554991
N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62555638
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62559921
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 62569176
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(3,3,3-trifluoropropyl)ethane-1,2-diamine
CID 65530746
N'-(3-methyl-1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 79260674
4-[6-(Trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 103371925
1-(3-Methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371985
3-[[6-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
CID 103372004
1-(1-Methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372064

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide (CID 103371992) is 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide is CC1(N2CCNCC(C(F)(F)F)C2)CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
The InChIKey is IUPUGJQOOAAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-10(2-5-19(17,18)8-10)16-4-3-15-6-9(7-16)11(12,13)14/h9,15H,2-8H2,1H3.
What are the key properties of 3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
3-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 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-methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 103371992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).