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

C11H19F3N2O2S — CID 103372004

IUPAC3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCNCC(C(F)(F)F)C2)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)10-5-15-2-3-16(7-10)6-9-1-4-19(17,18)8-9/h9-10,15H,1-8H2
InChIKeyZAGSHIIGKCLJMP-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.50
Rot. Bonds2

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

3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 103372004) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID103372004
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCNCC(C(F)(F)F)C2)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)10-5-15-2-3-16(7-10)6-9-1-4-19(17,18)8-9/h9-10,15H,1-8H2
InChIKeyZAGSHIIGKCLJMP-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-Methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
CID 103371992
3-[6-(Trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 103372051
1-(1-Methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372064
1-(2-Methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372084
2-[[6-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
CID 103372099
2-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 105561152
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 105562045
1-(2-Ethylsulfonylethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 105783876
1-(2-Methylsulfonylethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 113808340
3-[6-(Trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
CID 113808341

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide (CID 103372004) is 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(CN2CCNCC(C(F)(F)F)C2)C1.
What is the InChIKey of 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is ZAGSHIIGKCLJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)10-5-15-2-3-16(7-10)6-9-1-4-19(17,18)8-9/h9-10,15H,1-8H2.
What are the key properties of 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide?
3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 300.35 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 103372004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).