1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one

C12H21NO3S — CID 66108308

IUPAC1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC(=O)CC12CCCS(=O)(=O)C2
InChIInChI=1S/C12H21NO3S/c1-9(2)6-10-12(7-11(14)13-10)4-3-5-17(15,16)8-12/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyLKIISICXQYMOGN-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.12
Rot. Bonds2

About 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one

1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one (PubChem CID 66108308) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one
PubChem CID66108308
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC(=O)CC12CCCS(=O)(=O)C2
InChIInChI=1S/C12H21NO3S/c1-9(2)6-10-12(7-11(14)13-10)4-3-5-17(15,16)8-12/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyLKIISICXQYMOGN-UHFFFAOYSA-N
XLogP1.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one?
The IUPAC name of 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one (CID 66108308) is 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one is CC(C)CC1NC(=O)CC12CCCS(=O)(=O)C2.
What is the InChIKey of 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one?
The InChIKey is LKIISICXQYMOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(2)6-10-12(7-11(14)13-10)4-3-5-17(15,16)8-12/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one?
1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one has a molecular weight of 259.37 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-9,9-dioxo-9λ6-thia-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 66108308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).