3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile

C12H19N3O3S — CID 146242790

IUPAC3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile
SMILESCS(=O)(=O)N1CCC2(CC1)CC(CCC#N)NC2=O
InChIInChI=1S/C12H19N3O3S/c1-19(17,18)15-7-4-12(5-8-15)9-10(3-2-6-13)14-11(12)16/h10H,2-5,7-9H2,1H3,(H,14,16)
InChIKeyITQBMYHZHFYXHC-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.22
Rot. Bonds3

About 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile

3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile (PubChem CID 146242790) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile
PubChem CID146242790
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile
SMILESCS(=O)(=O)N1CCC2(CC1)CC(CCC#N)NC2=O
InChIInChI=1S/C12H19N3O3S/c1-19(17,18)15-7-4-12(5-8-15)9-10(3-2-6-13)14-11(12)16/h10H,2-5,7-9H2,1H3,(H,14,16)
InChIKeyITQBMYHZHFYXHC-UHFFFAOYSA-N
XLogP0.22
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile?
The IUPAC name of 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile (CID 146242790) is 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile.
What is the SMILES notation for 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile?
The canonical SMILES for 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile is CS(=O)(=O)N1CCC2(CC1)CC(CCC#N)NC2=O.
What is the InChIKey of 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile?
The InChIKey is ITQBMYHZHFYXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-19(17,18)15-7-4-12(5-8-15)9-10(3-2-6-13)14-11(12)16/h10H,2-5,7-9H2,1H3,(H,14,16).
What are the key properties of 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile?
3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile has a molecular weight of 285.37 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylsulfonyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl)propanenitrile is sourced from PubChem (CID 146242790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).