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

C10H17F3N2O2S — CID 115101628

IUPAC3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCCNCC2C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)9-6-14-3-1-4-15(9)8-2-5-18(16,17)7-8/h8-9,14H,1-7H2
InChIKeyMDGAFPBHSZZRJT-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.40
Rot. Bonds1

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

3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide (PubChem CID 115101628) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
PubChem CID115101628
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCCNCC2C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)9-6-14-3-1-4-15(9)8-2-5-18(16,17)7-8/h8-9,14H,1-7H2
InChIKeyMDGAFPBHSZZRJT-UHFFFAOYSA-N
XLogP0.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide (CID 115101628) is 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCCNCC2C(F)(F)F)C1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
The InChIKey is MDGAFPBHSZZRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c11-10(12,13)9-6-14-3-1-4-15(9)8-2-5-18(16,17)7-8/h8-9,14H,1-7H2.
What are the key properties of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide?
3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide has a molecular weight of 286.32 g/mol, XLogP of 0.40, 1 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]thiolane 1,1-dioxide is sourced from PubChem (CID 115101628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).