4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane

C13H28N2OS — CID 113490855

IUPAC4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane
SMILESCCC1CCN(CCC(C)S(C)=O)CCCN1
InChIInChI=1S/C13H28N2OS/c1-4-13-7-11-15(9-5-8-14-13)10-6-12(2)17(3)16/h12-14H,4-11H2,1-3H3
InChIKeyKFJNDRYRXOUAIA-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.61
Rot. Bonds5

About 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane

4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane (PubChem CID 113490855) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane
PubChem CID113490855
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane
SMILESCCC1CCN(CCC(C)S(C)=O)CCCN1
InChIInChI=1S/C13H28N2OS/c1-4-13-7-11-15(9-5-8-14-13)10-6-12(2)17(3)16/h12-14H,4-11H2,1-3H3
InChIKeyKFJNDRYRXOUAIA-UHFFFAOYSA-N
XLogP1.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane
CID 83146574
4-ethyl-1-(3-propoxypropyl)-1,5-diazocane
CID 82947156
4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane
CID 64641535
3-ethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
CID 64871501
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
3-ethyl-1-pentyl-1,4-diazepane
CID 64869528
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
CID 91647799
3-ethyl-1-pentan-3-yl-1,4-diazepane
CID 64943503
3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane
CID 64944715
3-ethyl-1-octyl-1,4-diazepane
CID 64871697
4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane
CID 66244502

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane (CID 113490855) is 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane is CCC1CCN(CCC(C)S(C)=O)CCCN1.
What is the InChIKey of 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane?
The InChIKey is KFJNDRYRXOUAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-4-13-7-11-15(9-5-8-14-13)10-6-12(2)17(3)16/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane?
4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane has a molecular weight of 260.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane is sourced from PubChem (CID 113490855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).