4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane

C12H26N2O2S — CID 64641535

IUPAC4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane
SMILESCCC1CCN(C(C)CS(C)(=O)=O)CCCN1
InChIInChI=1S/C12H26N2O2S/c1-4-12-6-9-14(8-5-7-13-12)11(2)10-17(3,15)16/h11-13H,4-10H2,1-3H3
InChIKeyRGJAZWSWXZSAIZ-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.88
Rot. Bonds4

About 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane

4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane (PubChem CID 64641535) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane
PubChem CID64641535
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane
SMILESCCC1CCN(C(C)CS(C)(=O)=O)CCCN1
InChIInChI=1S/C12H26N2O2S/c1-4-12-6-9-14(8-5-7-13-12)11(2)10-17(3,15)16/h11-13H,4-10H2,1-3H3
InChIKeyRGJAZWSWXZSAIZ-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane?
The IUPAC name of 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane (CID 64641535) is 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane is CCC1CCN(C(C)CS(C)(=O)=O)CCCN1.
What is the InChIKey of 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane?
The InChIKey is RGJAZWSWXZSAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-4-12-6-9-14(8-5-7-13-12)11(2)10-17(3,15)16/h11-13H,4-10H2,1-3H3.
What are the key properties of 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane?
4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane has a molecular weight of 262.42 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane is sourced from PubChem (CID 64641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).