7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine

C12H23NO4S — CID 64645625

IUPAC7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC(C)CS(=O)(=O)C1CC2(CCC1N)OCCO2
InChIInChI=1S/C12H23NO4S/c1-9(2)8-18(14,15)11-7-12(4-3-10(11)13)16-5-6-17-12/h9-11H,3-8,13H2,1-2H3
InChIKeySDJCJODNZZBZPZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.68
Rot. Bonds3

About 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine

7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64645625) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64645625
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC(C)CS(=O)(=O)C1CC2(CCC1N)OCCO2
InChIInChI=1S/C12H23NO4S/c1-9(2)8-18(14,15)11-7-12(4-3-10(11)13)16-5-6-17-12/h9-11H,3-8,13H2,1-2H3
InChIKeySDJCJODNZZBZPZ-UHFFFAOYSA-N
XLogP0.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 64645625) is 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine is CC(C)CS(=O)(=O)C1CC2(CCC1N)OCCO2.
What is the InChIKey of 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is SDJCJODNZZBZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9(2)8-18(14,15)11-7-12(4-3-10(11)13)16-5-6-17-12/h9-11H,3-8,13H2,1-2H3.
What are the key properties of 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine?
7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 277.39 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropylsulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64645625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).