3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide

C13H26N2O2S — CID 63924763

IUPAC3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide
SMILESCC1CNCC(C)CN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H26N2O2S/c1-11-6-14-7-12(2)9-15(8-11)13-4-3-5-18(16,17)10-13/h11-14H,3-10H2,1-2H3
InChIKeyFZIVDFJQGREVSL-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.74
Rot. Bonds1

About 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide

3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide (PubChem CID 63924763) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide
PubChem CID63924763
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide
SMILESCC1CNCC(C)CN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H26N2O2S/c1-11-6-14-7-12(2)9-15(8-11)13-4-3-5-18(16,17)10-13/h11-14H,3-10H2,1-2H3
InChIKeyFZIVDFJQGREVSL-UHFFFAOYSA-N
XLogP0.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide (CID 63924763) is 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide is CC1CNCC(C)CN(C2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide?
The InChIKey is FZIVDFJQGREVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11-6-14-7-12(2)9-15(8-11)13-4-3-5-18(16,17)10-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide?
3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide has a molecular weight of 274.43 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide is sourced from PubChem (CID 63924763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).